[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone

C32H41N5O — CID 46127049

About [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone

[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone (PubChem CID 46127049) has the molecular formula C32H41N5O and a molecular weight of 511.71 g/mol. Its IUPAC name is [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone.

Molecular Properties

• Compound Name: [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone
• PubChem CID: 46127049
• Molecular Formula: C32H41N5O
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.33
• IUPAC Name: [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone
• SMILES: CCCCCCc1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N4CCN(CC)CC4)c3C2)cc1
• InChI: InChI=1S/C32H41N5O/c1-3-5-6-8-11-25-14-16-27(17-15-25)32(38)37-19-18-29-28(24-37)31(36-22-20-35(4-2)21-23-36)34-30(33-29)26-12-9-7-10-13-26/h7,9-10,12-17H,3-6,8,11,18-24H2,1-2H3
• InChIKey: ZQCZKBZRXYAPLD-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 52.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone?

The IUPAC name of [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone (CID 46127049) is [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone.

What is the SMILES notation for [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone?

The canonical SMILES for [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone is CCCCCCc1ccc(C(=O)N2CCc3nc(-c4ccccc4)nc(N4CCN(CC)CC4)c3C2)cc1.

What is the InChIKey of [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone?

The InChIKey is ZQCZKBZRXYAPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O/c1-3-5-6-8-11-25-14-16-27(17-15-25)32(38)37-19-18-29-28(24-37)31(36-22-20-35(4-2)21-23-36)34-30(33-29)26-12-9-7-10-13-26/h7,9-10,12-17H,3-6,8,11,18-24H2,1-2H3.

What are the key properties of [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone?

[4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone has a molecular weight of 511.71 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-ethylpiperazin-1-yl)-2-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-hexylphenyl)methanone is sourced from PubChem (CID 46127049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).