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

C40H43N7O2 — CID 59490092

IUPAC1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
SMILESCOc1ccc(-c2ccccc2)cc1NC(=O)Nc1ccc(C2Cc3cnc(NCCCN4CCN(C)CC4)nc3-c3ccccc32)cc1
InChIInChI=1S/C40H43N7O2/c1-46-21-23-47(24-22-46)20-8-19-41-39-42-27-31-25-35(33-11-6-7-12-34(33)38(31)45-39)29-13-16-32(17-14-29)43-40(48)44-36-26-30(15-18-37(36)49-2)28-9-4-3-5-10-28/h3-7,9-18,26-27,35H,8,19-25H2,1-2H3,(H,41,42,45)(H2,43,44,48)
InChIKeyVIHCUWPQSPQWLQ-UHFFFAOYSA-N
MW653.83 g/mol
LogP7.20
Rot. Bonds10

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

1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea (PubChem CID 59490092) has the molecular formula C40H43N7O2 and a molecular weight of 653.83 g/mol. Its IUPAC name is 1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea.

Molecular Properties

Compound Name1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
PubChem CID59490092
Molecular FormulaC40H43N7O2
Molecular Weight653.83 g/mol
Exact Mass653.35
IUPAC Name1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea
SMILESCOc1ccc(-c2ccccc2)cc1NC(=O)Nc1ccc(C2Cc3cnc(NCCCN4CCN(C)CC4)nc3-c3ccccc32)cc1
InChIInChI=1S/C40H43N7O2/c1-46-21-23-47(24-22-46)20-8-19-41-39-42-27-31-25-35(33-11-6-7-12-34(33)38(31)45-39)29-13-16-32(17-14-29)43-40(48)44-36-26-30(15-18-37(36)49-2)28-9-4-3-5-10-28/h3-7,9-18,26-27,35H,8,19-25H2,1-2H3,(H,41,42,45)(H2,43,44,48)
InChIKeyVIHCUWPQSPQWLQ-UHFFFAOYSA-N
XLogP7.20
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
The IUPAC name of 1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea (CID 59490092) is 1-(2-methoxy-5-phenylphenyl)-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-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
The canonical SMILES for 1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea is COc1ccc(-c2ccccc2)cc1NC(=O)Nc1ccc(C2Cc3cnc(NCCCN4CCN(C)CC4)nc3-c3ccccc32)cc1.
What is the InChIKey of 1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
The InChIKey is VIHCUWPQSPQWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O2/c1-46-21-23-47(24-22-46)20-8-19-41-39-42-27-31-25-35(33-11-6-7-12-34(33)38(31)45-39)29-13-16-32(17-14-29)43-40(48)44-36-26-30(15-18-37(36)49-2)28-9-4-3-5-10-28/h3-7,9-18,26-27,35H,8,19-25H2,1-2H3,(H,41,42,45)(H2,43,44,48).
What are the key properties of 1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea?
1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea has a molecular weight of 653.83 g/mol, XLogP of 7.20, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-phenylphenyl)-3-[4-[2-[3-(4-methylpiperazin-1-yl)propylamino]-5,6-dihydrobenzo[h]quinazolin-6-yl]phenyl]urea is sourced from PubChem (CID 59490092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).