8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one

C30H34ClN7O2 — CID 169408424

About 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 169408424) has the molecular formula C30H34ClN7O2 and a molecular weight of 560.10 g/mol. Its IUPAC name is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169408424
• Molecular Formula: C30H34ClN7O2
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.25
• IUPAC Name: 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCCC5=O)nc4n(CCCCN)c3=O)c(Cl)c2)n1
• InChI: InChI=1S/C30H34ClN7O2/c1-20-7-4-8-26(35-20)21-10-11-23(25(31)18-21)24-17-22-19-34-30(33-13-6-15-37-14-5-9-27(37)39)36-28(22)38(29(24)40)16-3-2-12-32/h4,7-8,10-11,17-19H,2-3,5-6,9,12-16,32H2,1H3,(H,33,34,36)
• InChIKey: JKMPPFJOKQMACK-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one (CID 169408424) is 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one is Cc1cccc(-c2ccc(-c3cc4cnc(NCCCN5CCCC5=O)nc4n(CCCCN)c3=O)c(Cl)c2)n1.

What is the InChIKey of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JKMPPFJOKQMACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN7O2/c1-20-7-4-8-26(35-20)21-10-11-23(25(31)18-21)24-17-22-19-34-30(33-13-6-15-37-14-5-9-27(37)39)36-28(22)38(29(24)40)16-3-2-12-32/h4,7-8,10-11,17-19H,2-3,5-6,9,12-16,32H2,1H3,(H,33,34,36).

What are the key properties of 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one?

8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 560.10 g/mol, XLogP of 4.65, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-aminobutyl)-6-[2-chloro-4-(6-methyl-2-pyridinyl)phenyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169408424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).