1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea

C34H38FN7O — CID 59489988

About 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea

1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea (PubChem CID 59489988) has the molecular formula C34H38FN7O and a molecular weight of 579.72 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
• PubChem CID: 59489988
• Molecular Formula: C34H38FN7O
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.31
• IUPAC Name: 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
• SMILES: CN1CCN(CCCNc2ncc3c(n2)-c2ccccc2C(c2ccc(NC(=O)NCc4cccc(F)c4)cc2)C3)CC1
• InChI: InChI=1S/C34H38FN7O/c1-41-16-18-42(19-17-41)15-5-14-36-33-37-23-26-21-31(29-8-2-3-9-30(29)32(26)40-33)25-10-12-28(13-11-25)39-34(43)38-22-24-6-4-7-27(35)20-24/h2-4,6-13,20,23,31H,5,14-19,21-22H2,1H3,(H,36,37,40)(H2,38,39,43)
• InChIKey: DNQLXDBLHCHKIY-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 85.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?

The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea (CID 59489988) is 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea.

What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?

The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea is CN1CCN(CCCNc2ncc3c(n2)-c2ccccc2C(c2ccc(NC(=O)NCc4cccc(F)c4)cc2)C3)CC1.

What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?

The InChIKey is DNQLXDBLHCHKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O/c1-41-16-18-42(19-17-41)15-5-14-36-33-37-23-26-21-31(29-8-2-3-9-30(29)32(26)40-33)25-10-12-28(13-11-25)39-34(43)38-22-24-6-4-7-27(35)20-24/h2-4,6-13,20,23,31H,5,14-19,21-22H2,1H3,(H,36,37,40)(H2,38,39,43).

What are the key properties of 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?

1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea has a molecular weight of 579.72 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-fluorophenyl)methyl]-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea is sourced from PubChem (CID 59489988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).