2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane

C32H43N7O3 — CID 156748037

About 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane

2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane (PubChem CID 156748037) has the molecular formula C32H43N7O3 and a molecular weight of 573.74 g/mol. Its IUPAC name is 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane.

Molecular Properties

• Compound Name: 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane
• PubChem CID: 156748037
• Molecular Formula: C32H43N7O3
• Molecular Weight: 573.74 g/mol
• Exact Mass: 573.34
• IUPAC Name: 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane
• SMILES: C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(CN5CCN(C(=O)CCC)CC5)c4)nc32)C1.CC
• InChI: InChI=1S/C30H37N7O3.C2H6/c1-3-6-27(39)35-15-13-34(14-16-35)19-22-7-5-8-25(17-22)32-30-31-18-24-9-10-28(40)37(29(24)33-30)12-11-23-20-36(21-23)26(38)4-2;1-2/h4-5,7-10,17-18,23H,2-3,6,11-16,19-21H2,1H3,(H,31,32,33);1-2H3
• InChIKey: BCFIVQGKECRJDO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 103.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.74
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The IUPAC name of 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane (CID 156748037) is 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane.

What is the SMILES notation for 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The canonical SMILES for 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane is C=CC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(CN5CCN(C(=O)CCC)CC5)c4)nc32)C1.CC.

What is the InChIKey of 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane?

The InChIKey is BCFIVQGKECRJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3.C2H6/c1-3-6-27(39)35-15-13-34(14-16-35)19-22-7-5-8-25(17-22)32-30-31-18-24-9-10-28(40)37(29(24)33-30)12-11-23-20-36(21-23)26(38)4-2;1-2/h4-5,7-10,17-18,23H,2-3,6,11-16,19-21H2,1H3,(H,31,32,33);1-2H3.

What are the key properties of 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane?

2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane has a molecular weight of 573.74 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(4-butanoylpiperazin-1-yl)methyl]anilino]-8-[2-(1-prop-2-enoylazetidin-3-yl)ethyl]pyrido[2,3-d]pyrimidin-7-one;ethane is sourced from PubChem (CID 156748037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).