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Q6Y : Summary

Code

Q6Y

One-letter code

X

Molecule name

~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[8-[[(3~{S})-4-cyclopentylcarbonyl-3-methyl-piperazin-1-yl]methyl]-7-methyl-imidazo[1,2-a]pyridin-6-yl]-2-methyl-pyrimidine-5-carboxamide

Formula

C26 H33 N7 O2

Formal charge

0

Molecular weight

475.586 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35
SMILES OpenEye OEToolkits 2.0.6 Cc1c(cn2ccnc2c1CN3CCN(C(C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)C
Canonical SMILES CACTVS 3.385 C[C@H]1CN(CCN1C(=O)C2CCCC2)Cc3c(C)c(NC(=O)c4cnc(C)nc4)cn5ccnc35
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(cn2ccnc2c1CN3CCN([C@H](C3)C)C(=O)C4CCCC4)NC(=O)c5cnc(nc5)C

IUPAC InChI

InChI=1S/C26H33N7O2/c1-17-14-31(10-11-33(17)26(35)20-6-4-5-7-20)15-22-18(2)23(16-32-9-8-27-24(22)32)30-25(34)21-12-28-19(3)29-13-21/h8-9,12-13,16-17,20H,4-7,10-11,14-15H2,1-3H3,(H,30,34)/t17-/m0/s1

IUPAC InChI key

GMRCLEMCHGYDSY-KRWDZBQOSA-N
Q6Y

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-31

Last modified at

2016-12-09

Status

Released

Obsoleted

Not Assigned