6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

C31H32N6O — CID 70934165

About 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 70934165) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 70934165
• Molecular Formula: C31H32N6O
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.26
• IUPAC Name: 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CCn1c(=O)c(-c2ccc(C3=CC=CC3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
• InChI: InChI=1S/C31H32N6O/c1-3-37-29-25(20-28(30(37)38)24-10-8-23(9-11-24)22-6-4-5-7-22)21-32-31(34-29)33-26-12-14-27(15-13-26)36-18-16-35(2)17-19-36/h4-6,8-15,20-21H,3,7,16-19H2,1-2H3,(H,32,33,34)
• InChIKey: GRRHHDOBXXQDHJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 70934165) is 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is CCn1c(=O)c(-c2ccc(C3=CC=CC3)cc2)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21.

What is the InChIKey of 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is GRRHHDOBXXQDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O/c1-3-37-29-25(20-28(30(37)38)24-10-8-23(9-11-24)22-6-4-5-7-22)21-32-31(34-29)33-26-12-14-27(15-13-26)36-18-16-35(2)17-19-36/h4-6,8-15,20-21H,3,7,16-19H2,1-2H3,(H,32,33,34).

What are the key properties of 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one?

6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 504.64 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyclopenta-1,3-dien-1-ylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70934165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).