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

C33H36FN7O — CID 59490002

IUPAC1-(3-fluorophenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
SMILESCN1CCN(CCCNc2ncc3c(n2)-c2ccccc2C(c2ccc(NC(=O)Nc4cccc(F)c4)cc2)C3)CC1
InChIInChI=1S/C33H36FN7O/c1-40-16-18-41(19-17-40)15-5-14-35-32-36-22-24-20-30(28-8-2-3-9-29(28)31(24)39-32)23-10-12-26(13-11-23)37-33(42)38-27-7-4-6-25(34)21-27/h2-4,6-13,21-22,30H,5,14-20H2,1H3,(H,35,36,39)(H2,37,38,42)
InChIKeyPDVINPQYFYZJJL-UHFFFAOYSA-N
MW565.70 g/mol
LogP5.66
Rot. Bonds8

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

1-(3-fluorophenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea (PubChem CID 59490002) has the molecular formula C33H36FN7O and a molecular weight of 565.70 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
PubChem CID59490002
Molecular FormulaC33H36FN7O
Molecular Weight565.70 g/mol
Exact Mass565.30
IUPAC Name1-(3-fluorophenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
SMILESCN1CCN(CCCNc2ncc3c(n2)-c2ccccc2C(c2ccc(NC(=O)Nc4cccc(F)c4)cc2)C3)CC1
InChIInChI=1S/C33H36FN7O/c1-40-16-18-41(19-17-40)15-5-14-35-32-36-22-24-20-30(28-8-2-3-9-29(28)31(24)39-32)23-10-12-26(13-11-23)37-33(42)38-27-7-4-6-25(34)21-27/h2-4,6-13,21-22,30H,5,14-20H2,1H3,(H,35,36,39)(H2,37,38,42)
InChIKeyPDVINPQYFYZJJL-UHFFFAOYSA-N
XLogP5.66
TPSA85.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-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)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea (CID 59490002) is 1-(3-fluorophenyl)-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)-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)-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)Nc4cccc(F)c4)cc2)C3)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
The InChIKey is PDVINPQYFYZJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O/c1-40-16-18-41(19-17-40)15-5-14-35-32-36-22-24-20-30(28-8-2-3-9-29(28)31(24)39-32)23-10-12-26(13-11-23)37-33(42)38-27-7-4-6-25(34)21-27/h2-4,6-13,21-22,30H,5,14-20H2,1H3,(H,35,36,39)(H2,37,38,42).
What are the key properties of 1-(3-fluorophenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
1-(3-fluorophenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea has a molecular weight of 565.70 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea is sourced from PubChem (CID 59490002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).