2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C17H17ClN4O4S — CID 175867036

IUPAC2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCS(=O)(=O)N(C)c1ccccc1Cn1c(C(=O)O)cc2cnc(Cl)nc21
InChIInChI=1S/C17H17ClN4O4S/c1-3-27(25,26)21(2)13-7-5-4-6-11(13)10-22-14(16(23)24)8-12-9-19-17(18)20-15(12)22/h4-9H,3,10H2,1-2H3,(H,23,24)
InChIKeyDAIODUQHNDZIBD-UHFFFAOYSA-N
MW408.87 g/mol
LogP2.62
Rot. Bonds6

About 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 175867036) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID175867036
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC Name2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCCS(=O)(=O)N(C)c1ccccc1Cn1c(C(=O)O)cc2cnc(Cl)nc21
InChIInChI=1S/C17H17ClN4O4S/c1-3-27(25,26)21(2)13-7-5-4-6-11(13)10-22-14(16(23)24)8-12-9-19-17(18)20-15(12)22/h4-9H,3,10H2,1-2H3,(H,23,24)
InChIKeyDAIODUQHNDZIBD-UHFFFAOYSA-N
XLogP2.62
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

6-(aminomethyl)-1-[[3-[benzylsulfonyl(methyl)amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 172528857
2-chloro-N,7-diethylpyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 137482872
2-chloro-7-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 170327217
2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 163513549
2-methyl-3-[(2-methylphenyl)methyl]imidazole-4-carboxylic acid
CID 65172846
2-chloro-7-cyclopentylpyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 58315427
1-[(2-methyl-1,3-thiazol-5-yl)methyl]indole-2-carboxylic acid
CID 63019955
methyl 2-chloro-7-(cyclopropylmethyl)pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 129231413
1-(7-benzyl-2,4-dichloropyrrolo[2,3-d]pyrimidin-6-yl)ethanone
CID 146171822
1-[(5-methyl-3-pyridinyl)methyl]indole-2-carboxylic acid
CID 102881657
5-chloro-6-(N-ethyl-2-methylanilino)pyridine-3-carboxylic acid
CID 29285119
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 175867036) is 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CCS(=O)(=O)N(C)c1ccccc1Cn1c(C(=O)O)cc2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is DAIODUQHNDZIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4S/c1-3-27(25,26)21(2)13-7-5-4-6-11(13)10-22-14(16(23)24)8-12-9-19-17(18)20-15(12)22/h4-9H,3,10H2,1-2H3,(H,23,24).
What are the key properties of 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 408.87 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[[2-[ethylsulfonyl(methyl)amino]phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 175867036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).