4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol

C33H29Cl2N3O — CID 118916041

IUPAC4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol
SMILESOC1(c2ccccc2)CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C33H29Cl2N3O/c34-26-11-6-22(7-12-26)31(23-8-13-27(35)14-9-23)24-10-15-30-29(20-24)32(37-21-36-30)38-28-16-18-33(39,19-17-28)25-4-2-1-3-5-25/h1-15,20-21,28,31,39H,16-19H2,(H,36,37,38)
InChIKeyQLBSTXMJZANLBD-UHFFFAOYSA-N
MW554.52 g/mol
LogP8.36
Rot. Bonds6

About 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol

4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol (PubChem CID 118916041) has the molecular formula C33H29Cl2N3O and a molecular weight of 554.52 g/mol. Its IUPAC name is 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol
PubChem CID118916041
Molecular FormulaC33H29Cl2N3O
Molecular Weight554.52 g/mol
Exact Mass553.17
IUPAC Name4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol
SMILESOC1(c2ccccc2)CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C33H29Cl2N3O/c34-26-11-6-22(7-12-26)31(23-8-13-27(35)14-9-23)24-10-15-30-29(20-24)32(37-21-36-30)38-28-16-18-33(39,19-17-28)25-4-2-1-3-5-25/h1-15,20-21,28,31,39H,16-19H2,(H,36,37,38)
InChIKeyQLBSTXMJZANLBD-UHFFFAOYSA-N
XLogP8.36
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.52
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-Chlorophenyl)ethylamino]quinazolin-6-ol
CID 44367593
6-[bis(4-chlorophenyl)methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]quinazolin-4-amine
CID 118916027
6-[bis(4-chlorophenyl)methyl]-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 118916066
6-[bis(4-chlorophenyl)methyl]-N-[(3-fluorophenyl)methyl]quinazolin-4-amine
CID 118916077
6-[bis(4-chlorophenyl)methyl]-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 118916140
6-[bis(4-chlorophenyl)methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 118916141
6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]quinazolin-4-amine
CID 118916157
6-[bis(4-chlorophenyl)methyl]-N-[1-[4-(trifluoromethyl)phenyl]ethyl]quinazolin-4-amine
CID 118916214
6-[bis(4-chlorophenyl)methyl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 118916228
1-(4-Chlorophenyl)-1-quinazolin-4-ylethanol
CID 53385740
4-[4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)piperidin-1-yl]benzoic acid
CID 118916039
4-([6-[Bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino)-1-phenylcyclohexane-1-carbonitrile
CID 118916045

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol?
The IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol (CID 118916041) is 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol.
What is the SMILES notation for 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol?
The canonical SMILES for 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol is OC1(c2ccccc2)CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol?
The InChIKey is QLBSTXMJZANLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29Cl2N3O/c34-26-11-6-22(7-12-26)31(23-8-13-27(35)14-9-23)24-10-15-30-29(20-24)32(37-21-36-30)38-28-16-18-33(39,19-17-28)25-4-2-1-3-5-25/h1-15,20-21,28,31,39H,16-19H2,(H,36,37,38).
What are the key properties of 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol?
4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol has a molecular weight of 554.52 g/mol, XLogP of 8.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]-1-phenylcyclohexan-1-ol is sourced from PubChem (CID 118916041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).