8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

C27H29ClN6O — CID 177381190

IUPAC8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C27H29ClN6O/c1-16-4-3-5-24(32-16)18-8-11-21(23(28)13-18)22-12-19-14-31-27(30-2)33-25(19)34(26(22)35)15-17-6-9-20(29)10-7-17/h3-5,8,11-14,17,20H,6-7,9-10,15,29H2,1-2H3,(H,30,31,33)
InChIKeyMCBQZMUJQGHNMD-UHFFFAOYSA-N
MW489.02 g/mol
LogP5.04
Rot. Bonds5

About 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 177381190) has the molecular formula C27H29ClN6O and a molecular weight of 489.02 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID177381190
Molecular FormulaC27H29ClN6O
Molecular Weight489.02 g/mol
Exact Mass488.21
IUPAC Name8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C27H29ClN6O/c1-16-4-3-5-24(32-16)18-8-11-21(23(28)13-18)22-12-19-14-31-27(30-2)33-25(19)34(26(22)35)15-17-6-9-20(29)10-7-17/h3-5,8,11-14,17,20H,6-7,9-10,15,29H2,1-2H3,(H,30,31,33)
InChIKeyMCBQZMUJQGHNMD-UHFFFAOYSA-N
XLogP5.04
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.02
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (CID 177381190) is 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MCBQZMUJQGHNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O/c1-16-4-3-5-24(32-16)18-8-11-21(23(28)13-18)22-12-19-14-31-27(30-2)33-25(19)34(26(22)35)15-17-6-9-20(29)10-7-17/h3-5,8,11-14,17,20H,6-7,9-10,15,29H2,1-2H3,(H,30,31,33).
What are the key properties of 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 489.02 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 177381190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).