2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C17H18N4O4S — CID 134538160

IUPAC2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCc1nc(-c2cccc(N(C)S(C)(=O)=O)c2)c2c(C(=O)O)c[nH]c2n1
InChIInChI=1S/C17H18N4O4S/c1-4-13-19-15(14-12(17(22)23)9-18-16(14)20-13)10-6-5-7-11(8-10)21(2)26(3,24)25/h5-9H,4H2,1-3H3,(H,22,23)(H,18,19,20)
InChIKeyRWOKIMBTHIJKHT-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.28
Rot. Bonds5

About 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 134538160) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID134538160
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESCCc1nc(-c2cccc(N(C)S(C)(=O)=O)c2)c2c(C(=O)O)c[nH]c2n1
InChIInChI=1S/C17H18N4O4S/c1-4-13-19-15(14-12(17(22)23)9-18-16(14)20-13)10-6-5-7-11(8-10)21(2)26(3,24)25/h5-9H,4H2,1-3H3,(H,22,23)(H,18,19,20)
InChIKeyRWOKIMBTHIJKHT-UHFFFAOYSA-N
XLogP2.28
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-4-(3-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538137
4-[3-(ethenylsulfonylamino)phenyl]-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538309
ethyl 4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599682
4-(3-amino-4-fluorophenyl)-2-ethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538031
3-[3-[methyl(methylsulfonyl)amino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117477482
4-(3-cyanophenyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538313
N-[3-(5-amino-1H-pyrazol-4-yl)phenyl]-N-methylmethanesulfonamide
CID 117419923
3-[3-(dimethylamino)phenyl]-1H-indazole-4-carboxylic acid
CID 39218620
4-[3-[(2-methyloxirane-2-carbonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
CID 134538180
4-[methyl(methylsulfonyl)amino]pyridine-2-carboxylic acid
CID 2052732
N-[3-(5-amino-1,2-oxazol-3-yl)phenyl]-N-methylmethanesulfonamide
CID 117421417
N-methyl-N-[3-[7-(3-methylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide
CID 122608983

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 134538160) is 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is CCc1nc(-c2cccc(N(C)S(C)(=O)=O)c2)c2c(C(=O)O)c[nH]c2n1.
What is the InChIKey of 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is RWOKIMBTHIJKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-4-13-19-15(14-12(17(22)23)9-18-16(14)20-13)10-6-5-7-11(8-10)21(2)26(3,24)25/h5-9H,4H2,1-3H3,(H,22,23)(H,18,19,20).
What are the key properties of 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[3-[methyl(methylsulfonyl)amino]phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 134538160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).