N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide

C20H18ClN7O3S — CID 118421069

IUPACN-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N)c3ncn(-c4cccc(NC(=O)CCl)c4)c3n2)cc1
InChIInChI=1S/C20H18ClN7O3S/c1-32(30,31)15-7-5-12(6-8-15)25-20-26-18(22)17-19(27-20)28(11-23-17)14-4-2-3-13(9-14)24-16(29)10-21/h2-9,11H,10H2,1H3,(H,24,29)(H3,22,25,26,27)
InChIKeyYLMBDANYZKSKEO-UHFFFAOYSA-N
MW471.93 g/mol
LogP2.72
Rot. Bonds6

About N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide

N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide (PubChem CID 118421069) has the molecular formula C20H18ClN7O3S and a molecular weight of 471.93 g/mol. Its IUPAC name is N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide
PubChem CID118421069
Molecular FormulaC20H18ClN7O3S
Molecular Weight471.93 g/mol
Exact Mass471.09
IUPAC NameN-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide
SMILESCS(=O)(=O)c1ccc(Nc2nc(N)c3ncn(-c4cccc(NC(=O)CCl)c4)c3n2)cc1
InChIInChI=1S/C20H18ClN7O3S/c1-32(30,31)15-7-5-12(6-8-15)25-20-26-18(22)17-19(27-20)28(11-23-17)14-4-2-3-13(9-14)24-16(29)10-21/h2-9,11H,10H2,1H3,(H,24,29)(H3,22,25,26,27)
InChIKeyYLMBDANYZKSKEO-UHFFFAOYSA-N
XLogP2.72
TPSA144.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-aminocyclohexyl)-9-(3-fluorophenyl)-6-N-(4-methylsulfonylphenyl)purine-2,6-diamine
CID 25024361
N-[3-(2-amino-6-oxo-1H-purin-9-yl)phenyl]-2-bromoacetamide
CID 135482506
9-(3-aminophenyl)-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]purine-2,6-diamine
CID 118420828
3-(3-methylsulfonylphenyl)-N-pyridin-3-ylimidazo[4,5-b]pyridine-5-carboxamide
CID 53389424
9-phenyl-2-N-quinolin-6-ylpurine-2,6-diamine
CID 117093201
N-[3-[6-(dibenzylamino)-2-(4-methoxyanilino)purin-9-yl]phenyl]prop-2-enamide
CID 118420566
N-[3-[6-(dibenzylamino)-2-(4-fluoroanilino)purin-9-yl]phenyl]-2-fluoroprop-2-enamide
CID 118420642
2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
N-(3-chlorophenyl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
CID 30942363
N-(3-acetamidophenyl)-2-[2-(4-methylsulfonylanilino)-1,3-thiazol-4-yl]acetamide
CID 27378040
2-chloro-N-[(4-methylsulfonylphenyl)carbamoyl]acetamide
CID 43328952
4-(6-aminopurin-9-yl)-N-(3-methylsulfonylphenyl)cyclohexane-1-carboxamide
CID 166628711

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide?
The IUPAC name of N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide (CID 118421069) is N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide.
What is the SMILES notation for N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide?
The canonical SMILES for N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide is CS(=O)(=O)c1ccc(Nc2nc(N)c3ncn(-c4cccc(NC(=O)CCl)c4)c3n2)cc1.
What is the InChIKey of N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide?
The InChIKey is YLMBDANYZKSKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN7O3S/c1-32(30,31)15-7-5-12(6-8-15)25-20-26-18(22)17-19(27-20)28(11-23-17)14-4-2-3-13(9-14)24-16(29)10-21/h2-9,11H,10H2,1H3,(H,24,29)(H3,22,25,26,27).
What are the key properties of N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide?
N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide has a molecular weight of 471.93 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-2-(4-methylsulfonylanilino)purin-9-yl]phenyl]-2-chloroacetamide is sourced from PubChem (CID 118421069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).