2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine

C32H30ClN5 — CID 71690759

IUPAC2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine
SMILESClc1ccccc1CNc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C32H30ClN5/c33-28-17-9-7-15-26(28)23-34-31-27-16-8-10-18-29(27)35-32(36-31)38-21-19-37(20-22-38)30(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-18,30H,19-23H2,(H,34,35,36)
InChIKeyBQOQWUYNRWSLPF-UHFFFAOYSA-N
MW520.08 g/mol
LogP6.81
Rot. Bonds7

About 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine

2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine (PubChem CID 71690759) has the molecular formula C32H30ClN5 and a molecular weight of 520.08 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine
PubChem CID71690759
Molecular FormulaC32H30ClN5
Molecular Weight520.08 g/mol
Exact Mass519.22
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine
SMILESClc1ccccc1CNc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C32H30ClN5/c33-28-17-9-7-15-26(28)23-34-31-27-16-8-10-18-29(27)35-32(36-31)38-21-19-37(20-22-38)30(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-18,30H,19-23H2,(H,34,35,36)
InChIKeyBQOQWUYNRWSLPF-UHFFFAOYSA-N
XLogP6.81
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.08
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-yl]quinazolin-4-amine
CID 71690751
N-[(2-chlorophenyl)methyl]-2-(3-methylpiperidin-1-yl)quinazolin-4-amine
CID 71690736
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-propylquinazolin-4-amine
CID 91966246
2-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 91963312
N-[(2-chlorophenyl)methyl]-1-methyl-6-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 50795113
N-benzyl-2-(4-ethylpiperazin-1-yl)quinazolin-4-amine
CID 2976210
2-(4-pyrimidin-2-ylpiperazin-1-yl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 91963616
1-[4-[4-(benzylamino)quinazolin-2-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 25144877
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-[(4-fluorophenyl)methyl]quinazolin-4-amine
CID 91963464
2-[[2-[4-(2-chlorophenyl)piperazin-1-yl]quinazolin-4-yl]amino]butan-1-ol
CID 91964164
2-morpholin-4-yl-N-(thiophen-2-ylmethyl)quinazolin-4-amine
CID 91963594
2-[4-[4-[(2-chlorophenyl)methylamino]-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]piperazin-1-yl]ethanol
CID 50795107

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine (CID 71690759) is 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine is Clc1ccccc1CNc1nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine?
The InChIKey is BQOQWUYNRWSLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClN5/c33-28-17-9-7-15-26(28)23-34-31-27-16-8-10-18-29(27)35-32(36-31)38-21-19-37(20-22-38)30(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-18,30H,19-23H2,(H,34,35,36).
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine?
2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine has a molecular weight of 520.08 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-N-[(2-chlorophenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 71690759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).