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

C27H30ClN7O — CID 90466181

IUPAC8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C27H30ClN7O/c1-3-31-27-32-13-19-10-22(21-9-6-18(11-23(21)28)24-14-30-12-16(2)33-24)26(36)35(25(19)34-27)15-17-4-7-20(29)8-5-17/h6,9-14,17,20H,3-5,7-8,15,29H2,1-2H3,(H,31,32,34)
InChIKeyPJYRMGKJLXENCU-UHFFFAOYSA-N
MW504.04 g/mol
LogP4.83
Rot. Bonds6

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

8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90466181) has the molecular formula C27H30ClN7O and a molecular weight of 504.04 g/mol. Its IUPAC name is 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID90466181
Molecular FormulaC27H30ClN7O
Molecular Weight504.04 g/mol
Exact Mass503.22
IUPAC Name8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCC(N)CC3)c2n1
InChIInChI=1S/C27H30ClN7O/c1-3-31-27-32-13-19-10-22(21-9-6-18(11-23(21)28)24-14-30-12-16(2)33-24)26(36)35(25(19)34-27)15-17-4-7-20(29)8-5-17/h6,9-14,17,20H,3-5,7-8,15,29H2,1-2H3,(H,31,32,34)
InChIKeyPJYRMGKJLXENCU-UHFFFAOYSA-N
XLogP4.83
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.04
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one (CID 90466181) is 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)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-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one is CCNc1ncc2cc(-c3ccc(-c4cncc(C)n4)cc3Cl)c(=O)n(CC3CCC(N)CC3)c2n1.
What is the InChIKey of 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PJYRMGKJLXENCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O/c1-3-31-27-32-13-19-10-22(21-9-6-18(11-23(21)28)24-14-30-12-16(2)33-24)26(36)35(25(19)34-27)15-17-4-7-20(29)8-5-17/h6,9-14,17,20H,3-5,7-8,15,29H2,1-2H3,(H,31,32,34).
What are the key properties of 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one?
8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 504.04 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90466181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).