Chemical Components in the PDB

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L8M : Summary

Code

L8M

One-letter code

X

Molecule name

N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine
OpenEye OEToolkits 2.0.7 ~{N}-(5-~{tert}-butyl-1~{H}-pyrazol-3-yl)-8-fluoranyl-2-[(2~{R})-2-methylpiperazin-1-yl]quinazolin-4-amine

Formula

C20 H26 F N7

Formal charge

0

Molecular weight

383.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c34c(c(Nc1cc(C(C)(C)C)nn1)nc(N2C(C)CNCC2)n3)cccc4F
SMILES CACTVS 3.385 C[CH]1CNCCN1c2nc(Nc3cc([nH]n3)C(C)(C)C)c4cccc(F)c4n2
SMILES OpenEye OEToolkits 2.0.7 CC1CNCCN1c2nc3c(cccc3F)c(n2)Nc4cc([nH]n4)C(C)(C)C
Canonical SMILES CACTVS 3.385 C[C@@H]1CNCCN1c2nc(Nc3cc([nH]n3)C(C)(C)C)c4cccc(F)c4n2
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H]1CNCCN1c2nc3c(cccc3F)c(n2)Nc4cc([nH]n4)C(C)(C)C

IUPAC InChI

InChI=1S/C20H26FN7/c1-12-11-22-8-9-28(12)19-24-17-13(6-5-7-14(17)21)18(25-19)23-16-10-15(26-27-16)20(2,3)4/h5-7,10,12,22H,8-9,11H2,1-4H3,(H2,23,24,25,26,27)/t12-/m1/s1

IUPAC InChI key

DXXCCODWEPMLLB-GFCCVEGCSA-N
L8M

wwPDB Information

Atom count

54 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-12

Last modified at

2019-03-22

Status

Released

Obsoleted

Not Assigned