3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one

C23H24N6O4S — CID 118288911

IUPAC3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one
SMILESCCOc1nc(Nc2cnn(C3CC(=O)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24N6O4S/c1-4-33-22-19-9-10-28(34(31,32)18-7-5-14(2)6-8-18)21(19)26-23(27-22)25-20-13-24-29(15(20)3)16-11-17(30)12-16/h5-10,13,16H,4,11-12H2,1-3H3,(H,25,26,27)
InChIKeyLNAHYVJSWTWTMJ-UHFFFAOYSA-N
MW480.55 g/mol
LogP3.53
Rot. Bonds7

About 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one

3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one (PubChem CID 118288911) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one.

Molecular Properties

Compound Name3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one
PubChem CID118288911
Molecular FormulaC23H24N6O4S
Molecular Weight480.55 g/mol
Exact Mass480.16
IUPAC Name3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one
SMILESCCOc1nc(Nc2cnn(C3CC(=O)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24N6O4S/c1-4-33-22-19-9-10-28(34(31,32)18-7-5-14(2)6-8-18)21(19)26-23(27-22)25-20-13-24-29(15(20)3)16-11-17(30)12-16/h5-10,13,16H,4,11-12H2,1-3H3,(H,25,26,27)
InChIKeyLNAHYVJSWTWTMJ-UHFFFAOYSA-N
XLogP3.53
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]-1-methylcyclopentan-1-ol
CID 118288877
N-(1,3-dimethylpyrazol-4-yl)-4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-amine
CID 118288718
[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286437
[3-ethoxy-4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 118286386
3-[4-[(7-benzylsulfonyl-4-ethoxypyrrolo[2,3-d]pyrimidin-2-yl)amino]-5-methylpyrazol-1-yl]-2,2-dimethylpropanenitrile
CID 141455553
4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine;4-N-[(1S)-1-cyclopropylethyl]-2-N-(5-methyl-1-propan-2-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
CID 162122496
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
ethyl 1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 135319162
(4S)-3-[2-chloro-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 130344752
tert-butyl 3-[[7-(4-methylphenyl)sulfonyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166770031
4-N-[(1S)-1-cyclopropylethyl]-7-(4-methylphenyl)sulfonyl-2-N-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 129266743

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one?
The IUPAC name of 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one (CID 118288911) is 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one.
What is the SMILES notation for 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one?
The canonical SMILES for 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one is CCOc1nc(Nc2cnn(C3CC(=O)C3)c2C)nc2c1ccn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one?
The InChIKey is LNAHYVJSWTWTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-4-33-22-19-9-10-28(34(31,32)18-7-5-14(2)6-8-18)21(19)26-23(27-22)25-20-13-24-29(15(20)3)16-11-17(30)12-16/h5-10,13,16H,4,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one?
3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one has a molecular weight of 480.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one is sourced from PubChem (CID 118288911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).