8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C29H38N8O2 — CID 156748035

About 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 156748035) has the molecular formula C29H38N8O2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 156748035
• Molecular Formula: C29H38N8O2
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.31
• IUPAC Name: 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C(CC)C1
• InChI: InChI=1S/C29H38N8O2/c1-4-24-21-36(26(38)5-2)17-16-34(24)18-19-37-27(39)11-6-22-20-30-29(32-28(22)37)31-23-7-9-25(10-8-23)35-14-12-33(3)13-15-35/h5-11,20,24H,2,4,12-19,21H2,1,3H3,(H,30,31,32)
• InChIKey: UDTPUWKOGOKXHS-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 89.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 156748035) is 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CCN(CCn2c(=O)ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C(CC)C1.

What is the InChIKey of 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is UDTPUWKOGOKXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N8O2/c1-4-24-21-36(26(38)5-2)17-16-34(24)18-19-37-27(39)11-6-22-20-30-29(32-28(22)37)31-23-7-9-25(10-8-23)35-14-12-33(3)13-15-35/h5-11,20,24H,2,4,12-19,21H2,1,3H3,(H,30,31,32).

What are the key properties of 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 530.68 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(2-ethyl-4-prop-2-enoylpiperazin-1-yl)ethyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 156748035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).