2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

C23H26BrClN6O — CID 10208074

About 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one

2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 10208074) has the molecular formula C23H26BrClN6O and a molecular weight of 517.86 g/mol. Its IUPAC name is 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 10208074
• Molecular Formula: C23H26BrClN6O
• Molecular Weight: 517.86 g/mol
• Exact Mass: 516.10
• IUPAC Name: 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)c(Cl)c3)ncc12
• InChI: InChI=1S/C23H26BrClN6O/c1-13-17-11-27-23(29-21(17)31(22(32)20(13)24)16-4-2-3-5-16)28-15-6-7-19(18(25)10-15)30-9-8-14(26)12-30/h6-7,10-11,14,16H,2-5,8-9,12,26H2,1H3,(H,27,28,29)
• InChIKey: PDRFMVHEADZUFJ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.86
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 10208074) is 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC(N)C4)c(Cl)c3)ncc12.

What is the InChIKey of 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PDRFMVHEADZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN6O/c1-13-17-11-27-23(29-21(17)31(22(32)20(13)24)16-4-2-3-5-16)28-15-6-7-19(18(25)10-15)30-9-8-14(26)12-30/h6-7,10-11,14,16H,2-5,8-9,12,26H2,1H3,(H,27,28,29).

What are the key properties of 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one?

2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 517.86 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3-aminopyrrolidin-1-yl)-3-chloroanilino]-6-bromo-8-cyclopentyl-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10208074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).