(2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one

C21H23ClN6O — CID 52943849

IUPAC(2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESNc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C21H23ClN6O/c22-15-3-1-14(2-4-15)11-18(24)21(29)28-9-7-27(8-10-28)20-17-12-16(23)5-6-19(17)25-13-26-20/h1-6,12-13,18H,7-11,23-24H2/t18-/m1/s1
InChIKeySWFOTPFEBKRYEM-GOSISDBHSA-N
MW410.91 g/mol
LogP2.08
Rot. Bonds4

About (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one

(2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (PubChem CID 52943849) has the molecular formula C21H23ClN6O and a molecular weight of 410.91 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
PubChem CID52943849
Molecular FormulaC21H23ClN6O
Molecular Weight410.91 g/mol
Exact Mass410.16
IUPAC Name(2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
SMILESNc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1
InChIInChI=1S/C21H23ClN6O/c22-15-3-1-14(2-4-15)11-18(24)21(29)28-9-7-27(8-10-28)20-17-12-16(23)5-6-19(17)25-13-26-20/h1-6,12-13,18H,7-11,23-24H2/t18-/m1/s1
InChIKeySWFOTPFEBKRYEM-GOSISDBHSA-N
XLogP2.08
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one (CID 52943849) is (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is Nc1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1.
What is the InChIKey of (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
The InChIKey is SWFOTPFEBKRYEM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H23ClN6O/c22-15-3-1-14(2-4-15)11-18(24)21(29)28-9-7-27(8-10-28)20-17-12-16(23)5-6-19(17)25-13-26-20/h1-6,12-13,18H,7-11,23-24H2/t18-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one?
(2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one has a molecular weight of 410.91 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-(6-aminoquinazolin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one is sourced from PubChem (CID 52943849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).