4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

C28H39N7O2S — CID 129275547

IUPAC4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC1=C(Nc2nc(N[C@@H](C)C3CCCCC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)CNN1C(C)C
InChIInChI=1S/C28H39N7O2S/c1-18(2)35-21(5)25(17-29-35)31-28-32-26(30-20(4)22-9-7-6-8-10-22)24-15-16-34(27(24)33-28)38(36,37)23-13-11-19(3)12-14-23/h11-16,18,20,22,29H,6-10,17H2,1-5H3,(H2,30,31,32,33)/t20-/m0/s1
InChIKeyZFNAMCWROXGACH-FQEVSTJZSA-N
MW537.73 g/mol
LogP5.23
Rot. Bonds8

About 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 129275547) has the molecular formula C28H39N7O2S and a molecular weight of 537.73 g/mol. Its IUPAC name is 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID129275547
Molecular FormulaC28H39N7O2S
Molecular Weight537.73 g/mol
Exact Mass537.29
IUPAC Name4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCC1=C(Nc2nc(N[C@@H](C)C3CCCCC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)CNN1C(C)C
InChIInChI=1S/C28H39N7O2S/c1-18(2)35-21(5)25(17-29-35)31-28-32-26(30-20(4)22-9-7-6-8-10-22)24-15-16-34(27(24)33-28)38(36,37)23-13-11-19(3)12-14-23/h11-16,18,20,22,29H,6-10,17H2,1-5H3,(H2,30,31,32,33)/t20-/m0/s1
InChIKeyZFNAMCWROXGACH-FQEVSTJZSA-N
XLogP5.23
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.73
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]triazol-1-yl]-N-methylpropanamide
CID 129266735
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
N-(azepan-3-yl)-2-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 86706477
2-[4-[4-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
CID 87187844
7-(4-methylphenyl)sulfonyl-2-N-(1-propan-2-ylpyrazol-4-yl)-4-N-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-d]pyrimidine-2,4-diamine;sulfane
CID 160597427
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
7-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 59441626
2-[4-[[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide
CID 129266759
1-[4-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 68579494
2-[4-[4-[[4-[4-(aminomethyl)piperidin-1-yl]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
CID 87187811
1-(4-methylphenyl)sulfonyl-4-N-piperidin-1-ylpyrrolo[2,3-b]pyridine-4,5-diamine
CID 150240734

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 129275547) is 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is CC1=C(Nc2nc(N[C@@H](C)C3CCCCC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)CNN1C(C)C.
What is the InChIKey of 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is ZFNAMCWROXGACH-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H39N7O2S/c1-18(2)35-21(5)25(17-29-35)31-28-32-26(30-20(4)22-9-7-6-8-10-22)24-15-16-34(27(24)33-28)38(36,37)23-13-11-19(3)12-14-23/h11-16,18,20,22,29H,6-10,17H2,1-5H3,(H2,30,31,32,33)/t20-/m0/s1.
What are the key properties of 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 537.73 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S)-1-cyclohexylethyl]-7-(4-methylphenyl)sulfonyl-2-N-(3-methyl-2-propan-2-yl-1,5-dihydropyrazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 129275547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).