4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline

C22H24ClN6O3S- — CID 52944380

IUPAC4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline
SMILESCN(c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1)S(=O)[O-]
InChIInChI=1S/C22H25ClN6O3S/c1-27(33(31)32)17-6-7-20-18(13-17)21(26-14-25-20)28-8-10-29(11-9-28)22(30)19(24)12-15-2-4-16(23)5-3-15/h2-7,13-14,19H,8-12,24H2,1H3,(H,31,32)/p-1/t19-/m1/s1
InChIKeyPMSXYAVMBHYTJN-LJQANCHMSA-M
MW487.99 g/mol
LogP1.73
Rot. Bonds6

About 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline

4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline (PubChem CID 52944380) has the molecular formula C22H24ClN6O3S- and a molecular weight of 487.99 g/mol. Its IUPAC name is 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline.

Molecular Properties

Compound Name4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline
PubChem CID52944380
Molecular FormulaC22H24ClN6O3S-
Molecular Weight487.99 g/mol
Exact Mass487.13
IUPAC Name4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline
SMILESCN(c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1)S(=O)[O-]
InChIInChI=1S/C22H25ClN6O3S/c1-27(33(31)32)17-6-7-20-18(13-17)21(26-14-25-20)28-8-10-29(11-9-28)22(30)19(24)12-15-2-4-16(23)5-3-15/h2-7,13-14,19H,8-12,24H2,1H3,(H,31,32)/p-1/t19-/m1/s1
InChIKeyPMSXYAVMBHYTJN-LJQANCHMSA-M
XLogP1.73
TPSA118.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(6-phenylquinazolin-4-yl)piperazin-1-yl]propan-1-one
CID 52944431
2-amino-3-(4-chlorophenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 59395903
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52944982
2-amino-3-(4-chlorophenyl)-1-[4-(6-methylsulfanylthieno[3,2-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67538912
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 67540412
2-amino-1-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 67539034
2-amino-3-(4-chlorophenyl)-1-[4-(6-oxo-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 74371428
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-(5-cyclopropyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 52943963
2-amino-3-(4-chlorophenyl)-1-[4-(5-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 67547556
1-[4-(6-chloroquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 171328778
4-amino-6-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]pyrimidine-5-carboximidoyl bromide
CID 143055909
2-amino-3-(4-chlorophenyl)-1-(4-iodopiperazin-1-yl)propan-1-one
CID 143338881

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline?
The IUPAC name of 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline (CID 52944380) is 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline.
What is the SMILES notation for 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline?
The canonical SMILES for 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline is CN(c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1)S(=O)[O-].
What is the InChIKey of 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline?
The InChIKey is PMSXYAVMBHYTJN-LJQANCHMSA-M. The full InChI is InChI=1S/C22H25ClN6O3S/c1-27(33(31)32)17-6-7-20-18(13-17)21(26-14-25-20)28-8-10-29(11-9-28)22(30)19(24)12-15-2-4-16(23)5-3-15/h2-7,13-14,19H,8-12,24H2,1H3,(H,31,32)/p-1/t19-/m1/s1.
What are the key properties of 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline?
4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline has a molecular weight of 487.99 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-amino-3-(4-chlorophenyl)propanoyl]piperazin-1-yl]-6-[methyl(sulfinato)amino]quinazoline is sourced from PubChem (CID 52944380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).