8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C29H35N7O — CID 156748077

About 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156748077) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 156748077
• Molecular Formula: C29H35N7O
• Molecular Weight: 497.65 g/mol
• Exact Mass: 497.29
• IUPAC Name: 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=C)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C6CC6)CC5)cc4)nc32)C1
• InChI: InChI=1S/C29H35N7O/c1-3-21(2)35-19-22(20-35)12-13-36-27(37)11-4-23-18-30-29(32-28(23)36)31-24-5-7-25(8-6-24)33-14-16-34(17-15-33)26-9-10-26/h3-8,11,18,22,26H,1-2,9-10,12-17,19-20H2,(H,30,31,32)
• InChIKey: JZAAQIRPZJUZDM-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 69.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 156748077) is 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=CC(=C)N1CC(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C6CC6)CC5)cc4)nc32)C1.

What is the InChIKey of 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JZAAQIRPZJUZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O/c1-3-21(2)35-19-22(20-35)12-13-36-27(37)11-4-23-18-30-29(32-28(23)36)31-24-5-7-25(8-6-24)33-14-16-34(17-15-33)26-9-10-26/h3-8,11,18,22,26H,1-2,9-10,12-17,19-20H2,(H,30,31,32).

What are the key properties of 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 497.65 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(1-buta-1,3-dien-2-ylazetidin-3-yl)ethyl]-2-[4-(4-cyclopropylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156748077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).