1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one

C86H102N22O6 — CID 160582496

About 1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one

1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one (PubChem CID 160582496) has the molecular formula C86H102N22O6 and a molecular weight of 1539.91 g/mol. Its IUPAC name is 1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one
• PubChem CID: 160582496
• Molecular Formula: C86H102N22O6
• Molecular Weight: 1539.91 g/mol
• Exact Mass: 1538.84
• IUPAC Name: 1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one
• SMILES: C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(C)ccn3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(CO)ccn3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ccnc(CO)n3)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C22H27N5O2.C22H27N5O.C21H26N6O2.C21H22N6O/c1-3-20(29)27-11-14(2)8-16(12-27)26-21-17-5-7-24-22(17)25-10-18(21)19-9-15(13-28)4-6-23-19;1-4-20(28)27-12-15(3)9-16(13-27)26-21-17-6-8-24-22(17)25-11-18(21)19-10-14(2)5-7-23-19;1-3-19(29)27-10-13(2)8-14(11-27)25-20-15-4-6-23-21(15)24-9-16(20)17-5-7-22-18(12-28)26-17;1-3-4-19(28)27-11-14(2)9-15(12-27)26-20-16-5-8-23-21(16)24-10-17(20)18-6-7-22-13-25-18/h4-7,9-10,14,16,28H,3,8,11-13H2,1-2H3,(H2,24,25,26);5-8,10-11,15-16H,4,9,12-13H2,1-3H3,(H2,24,25,26);4-7,9,13-14,28H,3,8,10-12H2,1-2H3,(H2,23,24,25);1,5-8,10,13-15H,4,9,11-12H2,2H3,(H2,23,24,26)/t14-,16+;15-,16+;13-,14+;14-,15+/m0000/s1
• InChIKey: RBYSVCHRQWJLMD-ZPMGICIESA-N
• XLogP: 12.43
• TPSA: 361.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1539.91
LogP ≤ 5	12.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one (CID 160582496) is 1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-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,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one?

The canonical SMILES for 1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one is C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ccncn3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(C)ccn3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(CO)ccn3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ccnc(CO)n3)cnc3[nH]ccc23)C1.

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

The InChIKey is RBYSVCHRQWJLMD-ZPMGICIESA-N. The full InChI is InChI=1S/C22H27N5O2.C22H27N5O.C21H26N6O2.C21H22N6O/c1-3-20(29)27-11-14(2)8-16(12-27)26-21-17-5-7-24-22(17)25-10-18(21)19-9-15(13-28)4-6-23-19;1-4-20(28)27-12-15(3)9-16(13-27)26-21-17-6-8-24-22(17)25-11-18(21)19-10-14(2)5-7-23-19;1-3-19(29)27-10-13(2)8-14(11-27)25-20-15-4-6-23-21(15)24-9-16(20)17-5-7-22-18(12-28)26-17;1-3-4-19(28)27-11-14(2)9-15(12-27)26-20-16-5-8-23-21(16)24-10-17(20)18-6-7-22-13-25-18/h4-7,9-10,14,16,28H,3,8,11-13H2,1-2H3,(H2,24,25,26);5-8,10-11,15-16H,4,9,12-13H2,1-3H3,(H2,24,25,26);4-7,9,13-14,28H,3,8,10-12H2,1-2H3,(H2,23,24,25);1,5-8,10,13-15H,4,9,11-12H2,2H3,(H2,23,24,26)/t14-,16+;15-,16+;13-,14+;14-,15+/m0000/s1.

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

1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one has a molecular weight of 1539.91 g/mol, XLogP of 12.43, 18 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-3-[[5-[4-(hydroxymethyl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3R,5S)-3-[[5-[2-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[[5-(4-methyl-2-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]propan-1-one;1-[(3S,5R)-3-methyl-5-[(5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]but-3-yn-1-one is sourced from PubChem (CID 160582496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).