6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline

C40H36N6 — CID 68812074

IUPAC6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline
SMILESC1=CCC(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4ncnc(N5CCN(c6ccccc6)CC5)c4c3)cn2)C=C1
InChIInChI=1S/C40H36N6/c1-5-13-33(14-6-1)40(34-15-7-2-8-16-34,35-17-9-3-10-18-35)46-29-32(28-43-46)31-21-22-38-37(27-31)39(42-30-41-38)45-25-23-44(24-26-45)36-19-11-4-12-20-36/h1-17,19-22,27-30,35H,18,23-26H2
InChIKeyQMRCPFRVNQOOSS-UHFFFAOYSA-N
MW600.77 g/mol
LogP7.74
Rot. Bonds7

About 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline

6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline (PubChem CID 68812074) has the molecular formula C40H36N6 and a molecular weight of 600.77 g/mol. Its IUPAC name is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline.

Molecular Properties

Compound Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline
PubChem CID68812074
Molecular FormulaC40H36N6
Molecular Weight600.77 g/mol
Exact Mass600.30
IUPAC Name6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline
SMILESC1=CCC(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4ncnc(N5CCN(c6ccccc6)CC5)c4c3)cn2)C=C1
InChIInChI=1S/C40H36N6/c1-5-13-33(14-6-1)40(34-15-7-2-8-16-34,35-17-9-3-10-18-35)46-29-32(28-43-46)31-21-22-38-37(27-31)39(42-30-41-38)45-25-23-44(24-26-45)36-19-11-4-12-20-36/h1-17,19-22,27-30,35H,18,23-26H2
InChIKeyQMRCPFRVNQOOSS-UHFFFAOYSA-N
XLogP7.74
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.77
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline?
The IUPAC name of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline (CID 68812074) is 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline.
What is the SMILES notation for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline?
The canonical SMILES for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline is C1=CCC(C(c2ccccc2)(c2ccccc2)n2cc(-c3ccc4ncnc(N5CCN(c6ccccc6)CC5)c4c3)cn2)C=C1.
What is the InChIKey of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline?
The InChIKey is QMRCPFRVNQOOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N6/c1-5-13-33(14-6-1)40(34-15-7-2-8-16-34,35-17-9-3-10-18-35)46-29-32(28-43-46)31-21-22-38-37(27-31)39(42-30-41-38)45-25-23-44(24-26-45)36-19-11-4-12-20-36/h1-17,19-22,27-30,35H,18,23-26H2.
What are the key properties of 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline?
6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline has a molecular weight of 600.77 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]-4-(4-phenylpiperazin-1-yl)quinazoline is sourced from PubChem (CID 68812074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).