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N7Q : Summary
Code
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N7Q
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One-letter code
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X
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Molecule name
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~{N}-[5-[4-[[3-chloranyl-4-(pyridin-2-ylmethoxy)phenyl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]-2-(2-hydroxyethyloxy)phenyl]propanamide
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Systematic names
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Formula
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C29 H27 Cl N6 O4
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Formal charge
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0
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Molecular weight
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559.015 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5 |
Canonical SMILES
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CACTVS |
3.385 |
CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCC(=O)Nc1cc(ccc1OCCO)c2c[nH]c3c2c(ncn3)Nc4ccc(c(c4)Cl)OCc5ccccn5 |
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IUPAC InChI | InChI=1S/C29H27ClN6O4/c1-2-26(38)36-23-13-18(6-8-25(23)39-12-11-37)21-15-32-28-27(21)29(34-17-33-28)35-19-7-9-24(22(30)14-19)40-16-20-5-3-4-10-31-20/h3-10,13-15,17,37H,2,11-12,16H2,1H3,(H,36,38)(H2,32,33,34,35) |
IUPAC InChI key | ITNSBESGJFQCLA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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67 (40 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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non-polymer
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2019-11-14
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Last modified at
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2024-09-27
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Status
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Released
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Obsoleted
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Not Assigned
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