1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

C44H54N12O3 — CID 160597154

About 1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (PubChem CID 160597154) has the molecular formula C44H54N12O3 and a molecular weight of 799.00 g/mol. Its IUPAC name is 1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-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-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• PubChem CID: 160597154
• Molecular Formula: C44H54N12O3
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.44
• IUPAC Name: 1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• SMILES: C.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(C)ncn3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(CO)ncn3)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C22H24N6O.C21H26N6O2.CH4/c1-4-5-20(29)28-11-14(2)8-16(12-28)27-21-17-6-7-23-22(17)24-10-18(21)19-9-15(3)25-13-26-19;1-3-19(29)27-9-13(2)6-14(10-27)26-20-16-4-5-22-21(16)23-8-17(20)18-7-15(11-28)24-12-25-18;/h1,6-7,9-10,13-14,16H,5,8,11-12H2,2-3H3,(H2,23,24,27);4-5,7-8,12-14,28H,3,6,9-11H2,1-2H3,(H2,22,23,26);1H4/t14-,16+;13-,14+;/m00./s1
• InChIKey: RDTZDTMTEIIHNB-LPBGFLRJSA-N
• XLogP: 6.21
• TPSA: 193.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.00
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-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-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (CID 160597154) is 1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-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-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-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-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is C.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(C)ncn3)cnc3[nH]ccc23)C1.CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(CO)ncn3)cnc3[nH]ccc23)C1.

What is the InChIKey of 1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The InChIKey is RDTZDTMTEIIHNB-LPBGFLRJSA-N. The full InChI is InChI=1S/C22H24N6O.C21H26N6O2.CH4/c1-4-5-20(29)28-11-14(2)8-16(12-28)27-21-17-6-7-23-22(17)24-10-18(21)19-9-15(3)25-13-26-19;1-3-19(29)27-9-13(2)6-14(10-27)26-20-16-4-5-22-21(16)23-8-17(20)18-7-15(11-28)24-12-25-18;/h1,6-7,9-10,13-14,16H,5,8,11-12H2,2-3H3,(H2,23,24,27);4-5,7-8,12-14,28H,3,6,9-11H2,1-2H3,(H2,22,23,26);1H4/t14-,16+;13-,14+;/m00./s1.

What are the key properties of 1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one has a molecular weight of 799.00 g/mol, XLogP of 6.21, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]propan-1-one;methane;1-[(3S,5R)-3-methyl-5-[[5-(6-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is sourced from PubChem (CID 160597154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).