4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide

C13H9Cl2N5OS — CID 143761062

IUPAC4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESNC(=O)c1ccc(Cl)cc1Nc1nc(Cl)nc2c1ccn2S
InChIInChI=1S/C13H9Cl2N5OS/c14-6-1-2-7(10(16)21)9(5-6)17-11-8-3-4-20(22)12(8)19-13(15)18-11/h1-5,22H,(H2,16,21)(H,17,18,19)
InChIKeyWTWNGWDKXUGXHY-UHFFFAOYSA-N
MW354.22 g/mol
LogP3.27
Rot. Bonds3

About 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide

4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide (PubChem CID 143761062) has the molecular formula C13H9Cl2N5OS and a molecular weight of 354.22 g/mol. Its IUPAC name is 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide.

Molecular Properties

Compound Name4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
PubChem CID143761062
Molecular FormulaC13H9Cl2N5OS
Molecular Weight354.22 g/mol
Exact Mass352.99
IUPAC Name4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
SMILESNC(=O)c1ccc(Cl)cc1Nc1nc(Cl)nc2c1ccn2S
InChIInChI=1S/C13H9Cl2N5OS/c14-6-1-2-7(10(16)21)9(5-6)17-11-8-3-4-20(22)12(8)19-13(15)18-11/h1-5,22H,(H2,16,21)(H,17,18,19)
InChIKeyWTWNGWDKXUGXHY-UHFFFAOYSA-N
XLogP3.27
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Elbimilast
CID 9803446
N-{5-[4-Amino-7-(Propan-2-Yl)-7h-Pyrrolo[2,3-D]pyrimidine-5-Carbonyl]pyridin-3-Yl}-2-(4-Chlorophenyl)acetamide
CID 124219454
1-(5-chloro-2-ethylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 72737634
1-(5-chloro-2-methylphenyl)-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrole-2-carboxamide
CID 73056517
N-[5-(2-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-2-(4-chlorophenyl)acetamide
CID 90683761
2-amino-5-(2-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-N,N-dimethylbenzamide
CID 153307444
JAK1 inhibitor 38a
CID 155757100
4-[[(2R,4R)-1-[(4-chlorophenyl)methyl]-2-methylpiperidin-4-yl]amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 162659181
3-({4-[(5-Chloro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138022
N-(3-chlorophenyl)-4-methyl-3-[[1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarbonyl]amino]benzamide
CID 155513138
N-(3-chloro-2-methylphenyl)-6-(1H-imidazol-1-yl)nicotinamide
CID 1473674
N-((4-Amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)methyl)-4-chlorobenzamide
CID 45141621

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide?
The IUPAC name of 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide (CID 143761062) is 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide.
What is the SMILES notation for 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide?
The canonical SMILES for 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide is NC(=O)c1ccc(Cl)cc1Nc1nc(Cl)nc2c1ccn2S.
What is the InChIKey of 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide?
The InChIKey is WTWNGWDKXUGXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N5OS/c14-6-1-2-7(10(16)21)9(5-6)17-11-8-3-4-20(22)12(8)19-13(15)18-11/h1-5,22H,(H2,16,21)(H,17,18,19).
What are the key properties of 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide?
4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide has a molecular weight of 354.22 g/mol, XLogP of 3.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(2-chloro-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide is sourced from PubChem (CID 143761062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).