N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

C28H29N7O3 — CID 174178904

About N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide

N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (PubChem CID 174178904) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
• PubChem CID: 174178904
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide
• SMILES: Cc1cc(=O)n(-c2cccc(NC(=O)C3CC3)c2)c2nc(Nc3ccc(N4CCNCC4)cc3O)ncc12
• InChI: InChI=1S/C28H29N7O3/c1-17-13-25(37)35(21-4-2-3-19(14-21)31-27(38)18-5-6-18)26-22(17)16-30-28(33-26)32-23-8-7-20(15-24(23)36)34-11-9-29-10-12-34/h2-4,7-8,13-16,18,29,36H,5-6,9-12H2,1H3,(H,31,38)(H,30,32,33)
• InChIKey: YZXYFMPPYGAKPV-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 124.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide (CID 174178904) is N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is Cc1cc(=O)n(-c2cccc(NC(=O)C3CC3)c2)c2nc(Nc3ccc(N4CCNCC4)cc3O)ncc12.

What is the InChIKey of N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?

The InChIKey is YZXYFMPPYGAKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-17-13-25(37)35(21-4-2-3-19(14-21)31-27(38)18-5-6-18)26-22(17)16-30-28(33-26)32-23-8-7-20(15-24(23)36)34-11-9-29-10-12-34/h2-4,7-8,13-16,18,29,36H,5-6,9-12H2,1H3,(H,31,38)(H,30,32,33).

What are the key properties of N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide?

N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 511.59 g/mol, XLogP of 3.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-hydroxy-4-piperazin-1-ylanilino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 174178904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).