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

C28H31ClN6O — CID 90468049

IUPAC8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C28H31ClN6O/c1-3-31-28-32-15-20-13-23(22-12-9-19(14-24(22)29)25-6-4-5-17(2)33-25)27(36)35(26(20)34-28)16-18-7-10-21(30)11-8-18/h4-6,9,12-15,18,21H,3,7-8,10-11,16,30H2,1-2H3,(H,31,32,34)
InChIKeyPKIRBWTZDHRUJE-UHFFFAOYSA-N
MW503.05 g/mol
LogP5.43
Rot. Bonds6

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

8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90468049) has the molecular formula C28H31ClN6O and a molecular weight of 503.05 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID90468049
Molecular FormulaC28H31ClN6O
Molecular Weight503.05 g/mol
Exact Mass502.22
IUPAC Name8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C28H31ClN6O/c1-3-31-28-32-15-20-13-23(22-12-9-19(14-24(22)29)25-6-4-5-17(2)33-25)27(36)35(26(20)34-28)16-18-7-10-21(30)11-8-18/h4-6,9,12-15,18,21H,3,7-8,10-11,16,30H2,1-2H3,(H,31,32,34)
InChIKeyPKIRBWTZDHRUJE-UHFFFAOYSA-N
XLogP5.43
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 55.43
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-(ethylamino)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-(ethylamino)pyrido[2,3-d]pyrimidin-7-one (CID 90468049) is 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)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-(ethylamino)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-(ethylamino)pyrido[2,3-d]pyrimidin-7-one is CCNc1ncc2cc(-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-(ethylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PKIRBWTZDHRUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O/c1-3-31-28-32-15-20-13-23(22-12-9-19(14-24(22)29)25-6-4-5-17(2)33-25)27(36)35(26(20)34-28)16-18-7-10-21(30)11-8-18/h4-6,9,12-15,18,21H,3,7-8,10-11,16,30H2,1-2H3,(H,31,32,34).
What are the key properties of 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one?
8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 503.05 g/mol, XLogP of 5.43, 6 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-(ethylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90468049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).