[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone

C33H28Cl2N4O — CID 118916273

IUPAC[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C33H28Cl2N4O/c34-26-11-6-22(7-12-26)31(23-8-13-27(35)14-9-23)25-10-15-30-29(20-25)32(37-21-36-30)38-28-16-18-39(19-17-28)33(40)24-4-2-1-3-5-24/h1-15,20-21,28,31H,16-19H2,(H,36,37,38)
InChIKeyJNNDMPVOBHBNPQ-UHFFFAOYSA-N
MW567.52 g/mol
LogP7.83
Rot. Bonds6

About [4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone

[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone (PubChem CID 118916273) has the molecular formula C33H28Cl2N4O and a molecular weight of 567.52 g/mol. Its IUPAC name is [4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
PubChem CID118916273
Molecular FormulaC33H28Cl2N4O
Molecular Weight567.52 g/mol
Exact Mass566.16
IUPAC Name[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C33H28Cl2N4O/c34-26-11-6-22(7-12-26)31(23-8-13-27(35)14-9-23)25-10-15-30-29(20-25)32(37-21-36-30)38-28-16-18-39(19-17-28)33(40)24-4-2-1-3-5-24/h1-15,20-21,28,31H,16-19H2,(H,36,37,38)
InChIKeyJNNDMPVOBHBNPQ-UHFFFAOYSA-N
XLogP7.83
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 57.83
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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Related Compounds

3-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3-oxopropanoic acid
CID 118916159
1-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 118916114
4-[[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]methyl]benzoic acid
CID 118916169
3-[[3-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]pyrrolidin-1-yl]methyl]benzoic acid
CID 118916047
6-[bis(4-chlorophenyl)methyl]-N-[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]quinazolin-4-amine
CID 118916113
6-[bis(4-chlorophenyl)methyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]quinazolin-4-amine
CID 118916016
6-chloro-N-cyclopropylquinazolin-4-amine
CID 13231191
6-chloro-N-cyclobutylquinazolin-4-amine
CID 13231187
2-methyl-1-[4-(quinazolin-4-ylamino)piperidin-1-yl]propan-1-one
CID 39165581
6-[bis(4-chlorophenyl)methyl]-N-(2-phenylethyl)quinazolin-4-amine
CID 118916056
6-chloro-N-cyclohexylquinazolin-4-amine
CID 13231193
2-[4-[(7-chloroquinazolin-4-yl)amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 133296788

Frequently Asked Questions

What is the IUPAC name of [4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone (CID 118916273) is [4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCC(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]piperidin-1-yl]-phenylmethanone?
The InChIKey is JNNDMPVOBHBNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N4O/c34-26-11-6-22(7-12-26)31(23-8-13-27(35)14-9-23)25-10-15-30-29(20-25)32(37-21-36-30)38-28-16-18-39(19-17-28)33(40)24-4-2-1-3-5-24/h1-15,20-21,28,31H,16-19H2,(H,36,37,38).
What are the key properties of [4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone?
[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone has a molecular weight of 567.52 g/mol, XLogP of 7.83, 6 rotatable bonds, 1 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]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 118916273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).