[2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

C67H63N15O9S6 — CID 167587104

About [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile

[2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (PubChem CID 167587104) has the molecular formula C67H63N15O9S6 and a molecular weight of 1414.74 g/mol. Its IUPAC name is [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
• PubChem CID: 167587104
• Molecular Formula: C67H63N15O9S6
• Molecular Weight: 1414.74 g/mol
• Exact Mass: 1413.33
• IUPAC Name: [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile
• SMILES: N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nc(CO)cs4)cnc4[nH]ccc34)C2)c1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ncc(CO)s4)cnc4[nH]ccc34)C2)c1.O=S(=O)(CC1CC(Nc2c(-c3ncc(CO)s3)cnc3[nH]ccc23)C1)c1ccccc1
• InChI: InChI=1S/C23H21N5O3S2.C22H20N6O3S2.C22H22N4O3S2/c24-9-14-2-1-3-18(8-14)33(30,31)13-15-6-16(7-15)27-21-19-4-5-25-22(19)26-10-20(21)23-28-17(11-29)12-32-23;23-8-13-1-3-24-19(7-13)33(30,31)12-14-5-15(6-14)28-20-17-2-4-25-21(17)26-10-18(20)22-27-9-16(11-29)32-22;27-12-16-10-25-22(30-16)19-11-24-21-18(6-7-23-21)20(19)26-15-8-14(9-15)13-31(28,29)17-4-2-1-3-5-17/h1-5,8,10,12,15-16,29H,6-7,11,13H2,(H2,25,26,27);1-4,7,9-10,14-15,29H,5-6,11-12H2,(H2,25,26,28);1-7,10-11,14-15,27H,8-9,12-13H2,(H2,23,24,26)
• InChIKey: HYEGUUDGUHGWPW-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 384.38 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1414.74
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The IUPAC name of [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile (CID 167587104) is [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile.

What is the SMILES notation for [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The canonical SMILES for [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is N#Cc1cccc(S(=O)(=O)CC2CC(Nc3c(-c4nc(CO)cs4)cnc4[nH]ccc34)C2)c1.N#Cc1ccnc(S(=O)(=O)CC2CC(Nc3c(-c4ncc(CO)s4)cnc4[nH]ccc34)C2)c1.O=S(=O)(CC1CC(Nc2c(-c3ncc(CO)s3)cnc3[nH]ccc23)C1)c1ccccc1.

What is the InChIKey of [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

The InChIKey is HYEGUUDGUHGWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S2.C22H20N6O3S2.C22H22N4O3S2/c24-9-14-2-1-3-18(8-14)33(30,31)13-15-6-16(7-15)27-21-19-4-5-25-22(19)26-10-20(21)23-28-17(11-29)12-32-23;23-8-13-1-3-24-19(7-13)33(30,31)12-14-5-15(6-14)28-20-17-2-4-25-21(17)26-10-18(20)22-27-9-16(11-29)32-22;27-12-16-10-25-22(30-16)19-11-24-21-18(6-7-23-21)20(19)26-15-8-14(9-15)13-31(28,29)17-4-2-1-3-5-17/h1-5,8,10,12,15-16,29H,6-7,11,13H2,(H2,25,26,27);1-4,7,9-10,14-15,29H,5-6,11-12H2,(H2,25,26,28);1-7,10-11,14-15,27H,8-9,12-13H2,(H2,23,24,26).

What are the key properties of [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile?

[2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile has a molecular weight of 1414.74 g/mol, XLogP of 10.67, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[3-(benzenesulfonylmethyl)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazol-5-yl]methanol;3-[[3-[[5-[4-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;2-[[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]pyridine-4-carbonitrile is sourced from PubChem (CID 167587104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).