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

C26H30N8O2S2 — CID 160597427

IUPAC7-(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
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)c4ccccn4)nc(Nc4cnn(C(C)C)c4)nc32)cc1.S
InChIInChI=1S/C26H28N8O2S.H2S/c1-17(2)33-16-20(15-28-33)30-26-31-24(29-19(4)23-7-5-6-13-27-23)22-12-14-34(25(22)32-26)37(35,36)21-10-8-18(3)9-11-21;/h5-17,19H,1-4H3,(H2,29,30,31,32);1H2/t19-;/m0./s1
InChIKeyRDUYKTPMXQXFSR-FYZYNONXSA-N
MW550.71 g/mol
LogP5.18
Rot. Bonds8

About 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

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 (PubChem CID 160597427) has the molecular formula C26H30N8O2S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-(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
PubChem CID160597427
Molecular FormulaC26H30N8O2S2
Molecular Weight550.71 g/mol
Exact Mass550.19
IUPAC Name7-(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
SMILESCc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)c4ccccn4)nc(Nc4cnn(C(C)C)c4)nc32)cc1.S
InChIInChI=1S/C26H28N8O2S.H2S/c1-17(2)33-16-20(15-28-33)30-26-31-24(29-19(4)23-7-5-6-13-27-23)22-12-14-34(25(22)32-26)37(35,36)21-10-8-18(3)9-11-21;/h5-17,19H,1-4H3,(H2,29,30,31,32);1H2/t19-;/m0./s1
InChIKeyRDUYKTPMXQXFSR-FYZYNONXSA-N
XLogP5.18
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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-[[4-(1-hydroxypropan-2-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]acetaldehyde
CID 87187844
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
4-methyl-N-[(1R)-1-pyridin-2-ylethyl]benzenesulfonamide
CID 40664770
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
N-[1-(4-methylphenyl)ethyl]-1-propan-2-ylpyrazol-4-amine
CID 62902276
N-(2-ethylsulfonylphenyl)-1-propan-2-ylpyrazol-4-amine
CID 62904622
2-hydrazinyl-N-(1-propan-2-ylpyrazol-4-yl)pyridine-3-sulfonamide
CID 62904457
3-[4-[[4-ethoxy-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]-5-methylpyrazol-1-yl]cyclobutan-1-one
CID 118288911

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H](C)c4ccccn4)nc(Nc4cnn(C(C)C)c4)nc32)cc1.S.
What is the InChIKey of 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?
The InChIKey is RDUYKTPMXQXFSR-FYZYNONXSA-N. The full InChI is InChI=1S/C26H28N8O2S.H2S/c1-17(2)33-16-20(15-28-33)30-26-31-24(29-19(4)23-7-5-6-13-27-23)22-12-14-34(25(22)32-26)37(35,36)21-10-8-18(3)9-11-21;/h5-17,19H,1-4H3,(H2,29,30,31,32);1H2/t19-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 550.71 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160597427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).