6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine

C33H31ClN4O — CID 118916195

IUPAC6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(c5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C33H31ClN4O/c1-39-29-14-9-24(10-15-29)32(23-7-12-26(34)13-8-23)25-11-16-31-30(21-25)33(36-22-35-31)37-27-17-19-38(20-18-27)28-5-3-2-4-6-28/h2-16,21-22,27,32H,17-20H2,1H3,(H,35,36,37)
InChIKeyVXSBEHYRGFYBNT-UHFFFAOYSA-N
MW535.09 g/mol
LogP7.55
Rot. Bonds7

About 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine

6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 118916195) has the molecular formula C33H31ClN4O and a molecular weight of 535.09 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine
PubChem CID118916195
Molecular FormulaC33H31ClN4O
Molecular Weight535.09 g/mol
Exact Mass534.22
IUPAC Name6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine
SMILESCOc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(c5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C33H31ClN4O/c1-39-29-14-9-24(10-15-29)32(23-7-12-26(34)13-8-23)25-11-16-31-30(21-25)33(36-22-35-31)37-27-17-19-38(20-18-27)28-5-3-2-4-6-28/h2-16,21-22,27,32H,17-20H2,1H3,(H,35,36,37)
InChIKeyVXSBEHYRGFYBNT-UHFFFAOYSA-N
XLogP7.55
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.09
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine (CID 118916195) is 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine is COc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(c5ccccc5)CC4)c3c2)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is VXSBEHYRGFYBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClN4O/c1-39-29-14-9-24(10-15-29)32(23-7-12-26(34)13-8-23)25-11-16-31-30(21-25)33(36-22-35-31)37-27-17-19-38(20-18-27)28-5-3-2-4-6-28/h2-16,21-22,27,32H,17-20H2,1H3,(H,35,36,37).
What are the key properties of 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine?
6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 535.09 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(4-methoxyphenyl)methyl]-N-(1-phenylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 118916195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).