8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

C22H22ClN7O2 — CID 119057464

IUPAC8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-n4ccnc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1
InChIInChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28)
InChIKeyVTJYENUZSYEIJD-UHFFFAOYSA-N
MW451.92 g/mol
LogP2.36
Rot. Bonds6

About 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one

8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 119057464) has the molecular formula C22H22ClN7O2 and a molecular weight of 451.92 g/mol. Its IUPAC name is 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID119057464
Molecular FormulaC22H22ClN7O2
Molecular Weight451.92 g/mol
Exact Mass451.15
IUPAC Name8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one
SMILESCNc1ncc2cc(-c3ccc(-n4ccnc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1
InChIInChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28)
InChIKeyVTJYENUZSYEIJD-UHFFFAOYSA-N
XLogP2.36
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one (CID 119057464) is 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is CNc1ncc2cc(-c3ccc(-n4ccnc(C)c4=O)cc3Cl)c(=O)n(CCCN)c2n1.
What is the InChIKey of 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is VTJYENUZSYEIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2/c1-13-20(31)29(9-7-26-13)15-4-5-16(18(23)11-15)17-10-14-12-27-22(25-2)28-19(14)30(21(17)32)8-3-6-24/h4-5,7,9-12H,3,6,8,24H2,1-2H3,(H,25,27,28).
What are the key properties of 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one?
8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 451.92 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopropyl)-6-[2-chloro-4-(3-methyl-2-oxopyrazin-1-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 119057464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).