6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine

C31H27Cl2N5 — CID 118916190

IUPAC6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(c5ccccn5)CC4)c3c2)cc1
InChIInChI=1S/C31H27Cl2N5/c32-24-9-4-21(5-10-24)30(22-6-11-25(33)12-7-22)23-8-13-28-27(19-23)31(36-20-35-28)37-26-14-17-38(18-15-26)29-3-1-2-16-34-29/h1-13,16,19-20,26,30H,14-15,17-18H2,(H,35,36,37)
InChIKeyUTSJPERVHKTIIV-UHFFFAOYSA-N
MW540.50 g/mol
LogP7.59
Rot. Bonds6

About 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine

6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine (PubChem CID 118916190) has the molecular formula C31H27Cl2N5 and a molecular weight of 540.50 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine
PubChem CID118916190
Molecular FormulaC31H27Cl2N5
Molecular Weight540.50 g/mol
Exact Mass539.16
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(c5ccccn5)CC4)c3c2)cc1
InChIInChI=1S/C31H27Cl2N5/c32-24-9-4-21(5-10-24)30(22-6-11-25(33)12-7-22)23-8-13-28-27(19-23)31(36-20-35-28)37-26-14-17-38(18-15-26)29-3-1-2-16-34-29/h1-13,16,19-20,26,30H,14-15,17-18H2,(H,35,36,37)
InChIKeyUTSJPERVHKTIIV-UHFFFAOYSA-N
XLogP7.59
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.50
LogP ≤ 57.59
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-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine (CID 118916190) is 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine is Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(c5ccccn5)CC4)c3c2)cc1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine?
The InChIKey is UTSJPERVHKTIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2N5/c32-24-9-4-21(5-10-24)30(22-6-11-25(33)12-7-22)23-8-13-28-27(19-23)31(36-20-35-28)37-26-14-17-38(18-15-26)29-3-1-2-16-34-29/h1-13,16,19-20,26,30H,14-15,17-18H2,(H,35,36,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine has a molecular weight of 540.50 g/mol, XLogP of 7.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-(1-pyridin-2-ylpiperidin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 118916190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).