6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

C33H36FN5 — CID 91012161

About 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine

6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (PubChem CID 91012161) has the molecular formula C33H36FN5 and a molecular weight of 521.68 g/mol. Its IUPAC name is 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

Molecular Properties

• Compound Name: 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• PubChem CID: 91012161
• Molecular Formula: C33H36FN5
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.30
• IUPAC Name: 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine
• SMILES: CCCCCN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3F)C4)cc2)CC1
• InChI: InChI=1S/C33H36FN5/c1-2-3-8-17-38-18-20-39(21-19-38)26-15-13-25(14-16-26)36-33-35-23-24-22-30(28-10-6-7-12-31(28)34)27-9-4-5-11-29(27)32(24)37-33/h4-7,9-16,23,30H,2-3,8,17-22H2,1H3,(H,35,36,37)
• InChIKey: YXRCIXRNPBFUOL-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 44.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The IUPAC name of 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine (CID 91012161) is 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine.

What is the SMILES notation for 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The canonical SMILES for 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is CCCCCN1CCN(c2ccc(Nc3ncc4c(n3)-c3ccccc3C(c3ccccc3F)C4)cc2)CC1.

What is the InChIKey of 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

The InChIKey is YXRCIXRNPBFUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN5/c1-2-3-8-17-38-18-20-39(21-19-38)26-15-13-25(14-16-26)36-33-35-23-24-22-30(28-10-6-7-12-31(28)34)27-9-4-5-11-29(27)32(24)37-33/h4-7,9-16,23,30H,2-3,8,17-22H2,1H3,(H,35,36,37).

What are the key properties of 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine?

6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine has a molecular weight of 521.68 g/mol, XLogP of 7.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-fluorophenyl)-N-[4-(4-pentylpiperazin-1-yl)phenyl]-5,6-dihydrobenzo[h]quinazolin-2-amine is sourced from PubChem (CID 91012161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).