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

C34H32Cl2N4 — CID 118916217

IUPAC6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(CCc5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C34H32Cl2N4/c35-28-11-6-25(7-12-28)33(26-8-13-29(36)14-9-26)27-10-15-32-31(22-27)34(38-23-37-32)39-30-17-20-40(21-18-30)19-16-24-4-2-1-3-5-24/h1-15,22-23,30,33H,16-21H2,(H,37,38,39)
InChIKeyKALAASYKAYAYMT-UHFFFAOYSA-N
MW567.56 g/mol
LogP8.24
Rot. Bonds8

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

6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine (PubChem CID 118916217) has the molecular formula C34H32Cl2N4 and a molecular weight of 567.56 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine
PubChem CID118916217
Molecular FormulaC34H32Cl2N4
Molecular Weight567.56 g/mol
Exact Mass566.20
IUPAC Name6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine
SMILESClc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(CCc5ccccc5)CC4)c3c2)cc1
InChIInChI=1S/C34H32Cl2N4/c35-28-11-6-25(7-12-28)33(26-8-13-29(36)14-9-26)27-10-15-32-31(22-27)34(38-23-37-32)39-30-17-20-40(21-18-30)19-16-24-4-2-1-3-5-24/h1-15,22-23,30,33H,16-21H2,(H,37,38,39)
InChIKeyKALAASYKAYAYMT-UHFFFAOYSA-N
XLogP8.24
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.56
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine (CID 118916217) is 6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine is Clc1ccc(C(c2ccc(Cl)cc2)c2ccc3ncnc(NC4CCN(CCc5ccccc5)CC4)c3c2)cc1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine?
The InChIKey is KALAASYKAYAYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N4/c35-28-11-6-25(7-12-28)33(26-8-13-29(36)14-9-26)27-10-15-32-31(22-27)34(38-23-37-32)39-30-17-20-40(21-18-30)19-16-24-4-2-1-3-5-24/h1-15,22-23,30,33H,16-21H2,(H,37,38,39).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine has a molecular weight of 567.56 g/mol, XLogP of 8.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 118916217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).