Chemical Components in the PDB

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Z6V : Summary

Code

Z6V

One-letter code

X

Molecule name

Vimseltinib

Synonyms

3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one

Systematic names

ProgramVersionName
ACDLabs 12.01 3-methyl-5-(6-methyl-5-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}pyridin-2-yl)-2-[(propan-2-yl)amino]pyrimidin-4(3H)-one
OpenEye OEToolkits 2.0.7 3-methyl-5-[6-methyl-5-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxy-pyridin-2-yl]-2-(propan-2-ylamino)pyrimidin-4-one

Formula

C23 H25 N7 O2

Formal charge

0

Molecular weight

431.49 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cn1cc(cn1)c1nccc(Oc2ccc(nc2C)C2=CN=C(NC(C)C)N(C)C2=O)c1
SMILES CACTVS 3.385 CC(C)NC1=NC=C(C(=O)N1C)c2ccc(Oc3ccnc(c3)c4cnn(C)c4)c(C)n2
SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(n1)C2=CN=C(N(C2=O)C)NC(C)C)Oc3ccnc(c3)c4cnn(c4)C
Canonical SMILES CACTVS 3.385 CC(C)NC1=NC=C(C(=O)N1C)c2ccc(Oc3ccnc(c3)c4cnn(C)c4)c(C)n2
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(ccc(n1)C2=CN=C(N(C2=O)C)NC(C)C)Oc3ccnc(c3)c4cnn(c4)C

IUPAC InChI

InChI=1S/C23H25N7O2/c1-14(2)27-23-25-12-18(22(31)30(23)5)19-6-7-21(15(3)28-19)32-17-8-9-24-20(10-17)16-11-26-29(4)13-16/h6-14H,1-5H3,(H,25,27)

IUPAC InChI key

TVGAHWWPABTBCX-UHFFFAOYSA-N
Z6V

wwPDB Information

Atom count

57 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-09

Last modified at

2021-11-19

Status

Released

Obsoleted

Not Assigned