2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

C21H25N7O4S — CID 166528072

IUPAC2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESC[C@@H]1COCC[C@H]1n1c(C#N)cc2cnc(Nc3cn(CS(C)(=O)=O)nc3OC3CC3)nc21
InChIInChI=1S/C21H25N7O4S/c1-13-11-31-6-5-18(13)28-15(8-22)7-14-9-23-21(25-19(14)28)24-17-10-27(12-33(2,29)30)26-20(17)32-16-3-4-16/h7,9-10,13,16,18H,3-6,11-12H2,1-2H3,(H,23,24,25)/t13-,18-/m1/s1
InChIKeyCPAZHHWYBKEBAG-FZKQIMNGSA-N
MW471.54 g/mol
LogP2.38
Rot. Bonds7

About 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile

2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 166528072) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
PubChem CID166528072
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
SMILESC[C@@H]1COCC[C@H]1n1c(C#N)cc2cnc(Nc3cn(CS(C)(=O)=O)nc3OC3CC3)nc21
InChIInChI=1S/C21H25N7O4S/c1-13-11-31-6-5-18(13)28-15(8-22)7-14-9-23-21(25-19(14)28)24-17-10-27(12-33(2,29)30)26-20(17)32-16-3-4-16/h7,9-10,13,16,18H,3-6,11-12H2,1-2H3,(H,23,24,25)/t13-,18-/m1/s1
InChIKeyCPAZHHWYBKEBAG-FZKQIMNGSA-N
XLogP2.38
TPSA136.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.54
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile with MolForge

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Related Compounds

2-[[3-cyclopropyloxy-1-(oxetan-3-yl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513338
2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-[(3S,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166178171
2-[[3-[(3R,4R)-4-methoxyoxolan-3-yl]oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513211
2-[[1-methyl-3-(oxetan-3-yloxy)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166178193
2-[[3-(2-hydroxy-2-methylpropoxy)-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513370
7-(4-methyloxolan-3-yl)-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 167259894
2-[[3-[(3R)-5,5-dimethyloxolan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528198
2-[[3-(1-acetyl-2,2-dimethylazetidin-3-yl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methyloxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513246
2-[[1-(2-hydroxyethyl)-3-[(3S)-oxolan-3-yl]oxypyrazol-4-yl]amino]-7-(1-methoxypropan-2-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 175544028
2-[[3-(3,3-difluorocyclobutyl)oxy-1-methylpyrazol-4-yl]amino]-7-[(3R,4R)-4-methoxyoxolan-3-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513203
7-[(3R,4R)-4-ethyloxolan-3-yl]-2-[(1-methyl-3-propan-2-yloxypyrazol-4-yl)amino]pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166513447
2-[[3-[(2S,3R)-2-methyloxetan-3-yl]oxy-1-(trideuteriomethyl)pyrazol-4-yl]amino]-7-(oxan-4-yl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 166528088

Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile (CID 166528072) is 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is C[C@@H]1COCC[C@H]1n1c(C#N)cc2cnc(Nc3cn(CS(C)(=O)=O)nc3OC3CC3)nc21.
What is the InChIKey of 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is CPAZHHWYBKEBAG-FZKQIMNGSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-13-11-31-6-5-18(13)28-15(8-22)7-14-9-23-21(25-19(14)28)24-17-10-27(12-33(2,29)30)26-20(17)32-16-3-4-16/h7,9-10,13,16,18H,3-6,11-12H2,1-2H3,(H,23,24,25)/t13-,18-/m1/s1.
What are the key properties of 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile?
2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 471.54 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyclopropyloxy-1-(methylsulfonylmethyl)pyrazol-4-yl]amino]-7-[(3S,4R)-3-methyloxan-4-yl]pyrrolo[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 166528072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).