(2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

C55H58N14O10S3 — CID 158829200

About (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol

(2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 158829200) has the molecular formula C55H58N14O10S3 and a molecular weight of 1171.36 g/mol. Its IUPAC name is (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
• PubChem CID: 158829200
• Molecular Formula: C55H58N14O10S3
• Molecular Weight: 1171.36 g/mol
• Exact Mass: 1170.36
• IUPAC Name: (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
• SMILES: CS(=O)(=O)c1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.C[C@H](O)CN.C[C@H](O)CNc1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1
• InChI: InChI=1S/C27H27N7O4S.C25H22N6O5S2.C3H9NO/c1-18(35)14-30-27-28-10-7-24(31-27)23-16-33(21-9-12-38-17-21)32-25(23)20-13-19-8-11-34(26(19)29-15-20)39(36,37)22-5-3-2-4-6-22;1-37(32,33)25-26-10-7-22(28-25)21-15-30(19-9-12-36-16-19)29-23(21)18-13-17-8-11-31(24(17)27-14-18)38(34,35)20-5-3-2-4-6-20;1-3(5)2-4/h2-8,10-11,13,15-16,18,21,35H,9,12,14,17H2,1H3,(H,28,30,31);2-8,10-11,13-15,19H,9,12,16H2,1H3;3,5H,2,4H2,1H3/t18-,21?;;3-/m0.0/s1
• InChIKey: IWVGSPVODJBCHH-ORFUVOQCSA-N
• XLogP: 5.63
• TPSA: 322.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.36
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

The IUPAC name of (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 158829200) is (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol.

What is the SMILES notation for (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

The canonical SMILES for (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is CS(=O)(=O)c1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.C[C@H](O)CN.C[C@H](O)CNc1nccc(-c2cn(C3CCOC3)nc2-c2cnc3c(ccn3S(=O)(=O)c3ccccc3)c2)n1.

What is the InChIKey of (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

The InChIKey is IWVGSPVODJBCHH-ORFUVOQCSA-N. The full InChI is InChI=1S/C27H27N7O4S.C25H22N6O5S2.C3H9NO/c1-18(35)14-30-27-28-10-7-24(31-27)23-16-33(21-9-12-38-17-21)32-25(23)20-13-19-8-11-34(26(19)29-15-20)39(36,37)22-5-3-2-4-6-22;1-37(32,33)25-26-10-7-22(28-25)21-15-30(19-9-12-36-16-19)29-23(21)18-13-17-8-11-31(24(17)27-14-18)38(34,35)20-5-3-2-4-6-20;1-3(5)2-4/h2-8,10-11,13,15-16,18,21,35H,9,12,14,17H2,1H3,(H,28,30,31);2-8,10-11,13-15,19H,9,12,16H2,1H3;3,5H,2,4H2,1H3/t18-,21?;;3-/m0.0/s1.

What are the key properties of (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol?

(2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 1171.36 g/mol, XLogP of 5.63, 15 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-aminopropan-2-ol;1-(benzenesulfonyl)-5-[4-(2-methylsulfonylpyrimidin-4-yl)-1-(oxolan-3-yl)pyrazol-3-yl]pyrrolo[2,3-b]pyridine;(2S)-1-[[4-[3-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]-1-(oxolan-3-yl)pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 158829200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).