(2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one

C21H22ClN5O — CID 52946401

IUPAC(2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
SMILESN[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C21H22ClN5O/c22-16-5-3-4-15(12-16)13-18(23)21(28)27-10-8-26(9-11-27)20-17-6-1-2-7-19(17)24-14-25-20/h1-7,12,14,18H,8-11,13,23H2/t18-/m1/s1
InChIKeySXYLSTFTOJZUGU-GOSISDBHSA-N
MW395.89 g/mol
LogP2.50
Rot. Bonds4

About (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one

(2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 52946401) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID52946401
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name(2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one
SMILESN[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1
InChIInChI=1S/C21H22ClN5O/c22-16-5-3-4-15(12-16)13-18(23)21(28)27-10-8-26(9-11-27)20-17-6-1-2-7-19(17)24-14-25-20/h1-7,12,14,18H,8-11,13,23H2/t18-/m1/s1
InChIKeySXYLSTFTOJZUGU-GOSISDBHSA-N
XLogP2.50
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one (CID 52946401) is (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one is N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc23)CC1.
What is the InChIKey of (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is SXYLSTFTOJZUGU-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN5O/c22-16-5-3-4-15(12-16)13-18(23)21(28)27-10-8-26(9-11-27)20-17-6-1-2-7-19(17)24-14-25-20/h1-7,12,14,18H,8-11,13,23H2/t18-/m1/s1.
What are the key properties of (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one?
(2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 395.89 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(3-chlorophenyl)-1-(4-quinazolin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 52946401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).