6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one

C₂₅H₃₄BrN₇O — CID 10239500

About 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one

6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 10239500) has the molecular formula C₂₅H₃₄BrN₇O and a molecular weight of 528.50 g/mol. Its IUPAC name is 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 10239500
• Molecular Formula: C₂₅H₃₄BrN₇O
• Molecular Weight: 528.50 g/mol
• Exact Mass: 527.20
• IUPAC Name: 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCN(CC)CCCCNc1ccc(Nc2ncc3cc(Br)c(=O)n(C4CCCC4)c3n2)nc1
• InChI: InChI=1S/C25H34BrN7O/c1-3-32(4-2)14-8-7-13-27-19-11-12-22(28-17-19)30-25-29-16-18-15-21(26)24(34)33(23(18)31-25)20-9-5-6-10-20/h11-12,15-17,20,27H,3-10,13-14H2,1-2H3,(H,28,29,30,31)
• InChIKey: WBRDUNWPHZNYIB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	5.34
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 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 10239500) is 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one is CCN(CC)CCCCNc1ccc(Nc2ncc3cc(Br)c(=O)n(C4CCCC4)c3n2)nc1.

What is the InChIKey of 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is WBRDUNWPHZNYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN7O/c1-3-32(4-2)14-8-7-13-27-19-11-12-22(28-17-19)30-25-29-16-18-15-21(26)24(34)33(23(18)31-25)20-9-5-6-10-20/h11-12,15-17,20,27H,3-10,13-14H2,1-2H3,(H,28,29,30,31).

What are the key properties of 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one?

6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 528.50 g/mol, XLogP of 5.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-8-cyclopentyl-2-[[5-[4-(diethylamino)butylamino]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 10239500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10239500 — identifiers, structure, computed properties (public domain)

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