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

C34H38BrN7O — CID 59489861

IUPAC1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)ccc1Br
InChIInChI=1S/C34H38BrN7O/c1-23-20-27(12-13-31(23)35)39-34(43)38-26-10-8-24(9-11-26)30-21-25-22-37-33(40-32(25)29-7-4-3-6-28(29)30)36-14-5-15-42-18-16-41(2)17-19-42/h3-4,6-13,20,22,30H,5,14-19,21H2,1-2H3,(H,36,37,40)(H2,38,39,43)
InChIKeyQPRBSUJLLSAOLK-UHFFFAOYSA-N
MW640.63 g/mol
LogP6.60
Rot. Bonds8

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

1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea (PubChem CID 59489861) has the molecular formula C34H38BrN7O and a molecular weight of 640.63 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
PubChem CID59489861
Molecular FormulaC34H38BrN7O
Molecular Weight640.63 g/mol
Exact Mass639.23
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)ccc1Br
InChIInChI=1S/C34H38BrN7O/c1-23-20-27(12-13-31(23)35)39-34(43)38-26-10-8-24(9-11-26)30-21-25-22-37-33(40-32(25)29-7-4-3-6-28(29)30)36-14-5-15-42-18-16-41(2)17-19-42/h3-4,6-13,20,22,30H,5,14-19,21H2,1-2H3,(H,36,37,40)(H2,38,39,43)
InChIKeyQPRBSUJLLSAOLK-UHFFFAOYSA-N
XLogP6.60
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.63
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea (CID 59489861) is 1-(4-bromo-3-methylphenyl)-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-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea is Cc1cc(NC(=O)Nc2ccc(C3Cc4cnc(NCCCN5CCN(C)CC5)nc4-c4ccccc43)cc2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
The InChIKey is QPRBSUJLLSAOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38BrN7O/c1-23-20-27(12-13-31(23)35)39-34(43)38-26-10-8-24(9-11-26)30-21-25-22-37-33(40-32(25)29-7-4-3-6-28(29)30)36-14-5-15-42-18-16-41(2)17-19-42/h3-4,6-13,20,22,30H,5,14-19,21H2,1-2H3,(H,36,37,40)(H2,38,39,43).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea has a molecular weight of 640.63 g/mol, XLogP of 6.60, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea is sourced from PubChem (CID 59489861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).