1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

C61H64N16O3S — CID 157256101

About 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (PubChem CID 157256101) has the molecular formula C61H64N16O3S and a molecular weight of 1101.36 g/mol. Its IUPAC name is 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• PubChem CID: 157256101
• Molecular Formula: C61H64N16O3S
• Molecular Weight: 1101.36 g/mol
• Exact Mass: 1100.51
• IUPAC Name: 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• SMILES: C#CCC(=O)N1CCC[C@@H](Nc2c(-c3cc(C)ccn3)cnc3[nH]ccc23)C1.C#CCC(=O)N1CCC[C@@H](Nc2c(-c3cncs3)cnc3[nH]ccc23)C1.C#CCC(=O)N1CCC[C@@H](Nc2c(-c3nccn3C)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C22H23N5O.C20H22N6O.C19H19N5OS/c1-3-5-20(28)27-11-4-6-16(14-27)26-21-17-8-10-24-22(17)25-13-18(21)19-12-15(2)7-9-23-19;1-3-5-17(27)26-10-4-6-14(13-26)24-18-15-7-8-21-19(15)23-12-16(18)20-22-9-11-25(20)2;1-2-4-17(25)24-8-3-5-13(11-24)23-18-14-6-7-21-19(14)22-9-15(18)16-10-20-12-26-16/h1,7-10,12-13,16H,4-6,11,14H2,2H3,(H2,24,25,26);1,7-9,11-12,14H,4-6,10,13H2,2H3,(H2,21,23,24);1,6-7,9-10,12-13H,3-5,8,11H2,(H2,21,22,23)/t16-;14-;13-/m111/s1
• InChIKey: AWXICJGXFVNRQP-IQSCVJOJSA-N
• XLogP: 8.86
• TPSA: 226.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1101.36
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The IUPAC name of 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (CID 157256101) is 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one.

What is the SMILES notation for 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The canonical SMILES for 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is C#CCC(=O)N1CCC[C@@H](Nc2c(-c3cc(C)ccn3)cnc3[nH]ccc23)C1.C#CCC(=O)N1CCC[C@@H](Nc2c(-c3cncs3)cnc3[nH]ccc23)C1.C#CCC(=O)N1CCC[C@@H](Nc2c(-c3nccn3C)cnc3[nH]ccc23)C1.

What is the InChIKey of 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The InChIKey is AWXICJGXFVNRQP-IQSCVJOJSA-N. The full InChI is InChI=1S/C22H23N5O.C20H22N6O.C19H19N5OS/c1-3-5-20(28)27-11-4-6-16(14-27)26-21-17-8-10-24-22(17)25-13-18(21)19-12-15(2)7-9-23-19;1-3-5-17(27)26-10-4-6-14(13-26)24-18-15-7-8-21-19(15)23-12-16(18)20-22-9-11-25(20)2;1-2-4-17(25)24-8-3-5-13(11-24)23-18-14-6-7-21-19(14)22-9-15(18)16-10-20-12-26-16/h1,7-10,12-13,16H,4-6,11,14H2,2H3,(H2,24,25,26);1,7-9,11-12,14H,4-6,10,13H2,2H3,(H2,21,23,24);1,6-7,9-10,12-13H,3-5,8,11H2,(H2,21,22,23)/t16-;14-;13-/m111/s1.

What are the key properties of 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one has a molecular weight of 1101.36 g/mol, XLogP of 8.86, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[[5-(1-methylimidazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3R)-3-[[5-(1,3-thiazol-5-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is sourced from PubChem (CID 157256101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).