2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane

C43H58N16O4S3 — CID 158715541

About 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane

2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane (PubChem CID 158715541) has the molecular formula C43H58N16O4S3 and a molecular weight of 959.25 g/mol. Its IUPAC name is 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane.

Molecular Properties

• Compound Name: 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane
• PubChem CID: 158715541
• Molecular Formula: C43H58N16O4S3
• Molecular Weight: 959.25 g/mol
• Exact Mass: 958.40
• IUPAC Name: 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane
• SMILES: CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cn1.S.S
• InChI: InChI=1S/C25H30N8O3S.C18H24N8O.2H2S/c1-15-5-9-20(10-6-15)37(35,36)33-12-11-21-22(28-16(2)18-7-8-18)30-25(31-23(21)33)29-19-13-27-32(14-19)17(3)24(34)26-4;1-10(12-4-5-12)22-16-14-6-7-20-15(14)24-18(25-16)23-13-8-21-26(9-13)11(2)17(27)19-3;;/h5-6,9-14,16-18H,7-8H2,1-4H3,(H,26,34)(H2,28,29,30,31);6-12H,4-5H2,1-3H3,(H,19,27)(H3,20,22,23,24,25);2*1H2/t16-,17?;10-,11?;;/m00../s1
• InChIKey: IJGKQUVYCYPAKL-LKGAEMNSSA-N
• XLogP: 6.08
• TPSA: 248.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.25
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane?

The IUPAC name of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane (CID 158715541) is 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane.

What is the SMILES notation for 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane?

The canonical SMILES for 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane is CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)cn1.CNC(=O)C(C)n1cc(Nc2nc(N[C@@H](C)C3CC3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cn1.S.S.

What is the InChIKey of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane?

The InChIKey is IJGKQUVYCYPAKL-LKGAEMNSSA-N. The full InChI is InChI=1S/C25H30N8O3S.C18H24N8O.2H2S/c1-15-5-9-20(10-6-15)37(35,36)33-12-11-21-22(28-16(2)18-7-8-18)30-25(31-23(21)33)29-19-13-27-32(14-19)17(3)24(34)26-4;1-10(12-4-5-12)22-16-14-6-7-20-15(14)24-18(25-16)23-13-8-21-26(9-13)11(2)17(27)19-3;;/h5-6,9-14,16-18H,7-8H2,1-4H3,(H,26,34)(H2,28,29,30,31);6-12H,4-5H2,1-3H3,(H,19,27)(H3,20,22,23,24,25);2*1H2/t16-,17?;10-,11?;;/m00../s1.

What are the key properties of 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane?

2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane has a molecular weight of 959.25 g/mol, XLogP of 6.08, 16 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;2-[4-[[4-[[(1S)-1-cyclopropylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyrazol-1-yl]-N-methylpropanamide;sulfane is sourced from PubChem (CID 158715541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).