4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C21H24N6O3S — CID 154649051

IUPAC4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C21H24N6O3S/c1-30-17-10-15(31(2,28)29)8-9-16(17)25-21-26-19-18(13(11-22)12-23-19)20(27-21)24-14-6-4-3-5-7-14/h8-10,12,14H,3-7H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyLTKQJLZMLRMSJH-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.73
Rot. Bonds6

About 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 154649051) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID154649051
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESCOc1cc(S(C)(=O)=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1
InChIInChI=1S/C21H24N6O3S/c1-30-17-10-15(31(2,28)29)8-9-16(17)25-21-26-19-18(13(11-22)12-23-19)20(27-21)24-14-6-4-3-5-7-14/h8-10,12,14H,3-7H2,1-2H3,(H3,23,24,25,26,27)
InChIKeyLTKQJLZMLRMSJH-UHFFFAOYSA-N
XLogP3.73
TPSA132.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-(cyclobutylamino)-2-(4-dimethylphosphoryl-2-methoxyanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154648713
2-N-(2-methoxy-4-methylsulfonylphenyl)-5-methyl-4-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 165046262
N-(aminomethylidene)-4-[[5-cyano-4-(cyclohexylamino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N'-methylbenzenecarboximidamide
CID 166866550
4-(cyclopentylmethylamino)-2-(2-methoxy-4-morpholin-4-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 154649018
5-chloro-4-N-cyclopentyl-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996898
4-(cyclohexylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118991
4-N-cyclopentyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164996896
4-(cyclohexylamino)-2-[2-ethoxy-4-(2-methylpyrazol-3-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155691522
4-(cyclopentylamino)-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 155118917
4-N-cyclobutyl-2-N-(2-methoxy-4-morpholin-4-ylsulfonylphenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 164959318
4-N-ethyl-2-N-(2-methoxy-4-methylsulfonylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648688
2-N-(2-methoxy-4-methylsulfonylphenyl)-4-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 154648808

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 154649051) is 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is COc1cc(S(C)(=O)=O)ccc1Nc1nc(NC2CCCCC2)c2c(C#N)c[nH]c2n1.
What is the InChIKey of 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is LTKQJLZMLRMSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-30-17-10-15(31(2,28)29)8-9-16(17)25-21-26-19-18(13(11-22)12-23-19)20(27-21)24-14-6-4-3-5-7-14/h8-10,12,14H,3-7H2,1-2H3,(H3,23,24,25,26,27).
What are the key properties of 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 440.53 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-2-(2-methoxy-4-methylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 154649051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).