1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one

C44H50N10O6 — CID 158218690

About 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one

1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one (PubChem CID 158218690) has the molecular formula C44H50N10O6 and a molecular weight of 814.95 g/mol. Its IUPAC name is 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one
• PubChem CID: 158218690
• Molecular Formula: C44H50N10O6
• Molecular Weight: 814.95 g/mol
• Exact Mass: 814.39
• IUPAC Name: 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one
• SMILES: C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ncc(C(C)(C)O)o3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ncc(CO)o3)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C23H27N5O3.C21H23N5O3/c1-5-6-19(29)28-12-14(2)9-15(13-28)27-20-16-7-8-24-21(16)25-10-17(20)22-26-11-18(31-22)23(3,4)30;1-3-4-18(28)26-10-13(2)7-14(11-26)25-19-16-5-6-22-20(16)23-9-17(19)21-24-8-15(12-27)29-21/h1,7-8,10-11,14-15,30H,6,9,12-13H2,2-4H3,(H2,24,25,27);1,5-6,8-9,13-14,27H,4,7,10-12H2,2H3,(H2,22,23,25)/t14-,15+;13-,14+/m00/s1
• InChIKey: GCZARXNMXXDNLC-XFHPXHBCSA-N
• XLogP: 5.50
• TPSA: 214.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	814.95
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one?

The IUPAC name of 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one (CID 158218690) is 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one.

What is the SMILES notation for 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one?

The canonical SMILES for 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one is C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ncc(C(C)(C)O)o3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3ncc(CO)o3)cnc3[nH]ccc23)C1.

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

The InChIKey is GCZARXNMXXDNLC-XFHPXHBCSA-N. The full InChI is InChI=1S/C23H27N5O3.C21H23N5O3/c1-5-6-19(29)28-12-14(2)9-15(13-28)27-20-16-7-8-24-21(16)25-10-17(20)22-26-11-18(31-22)23(3,4)30;1-3-4-18(28)26-10-13(2)7-14(11-26)25-19-16-5-6-22-20(16)23-9-17(19)21-24-8-15(12-27)29-21/h1,7-8,10-11,14-15,30H,6,9,12-13H2,2-4H3,(H2,24,25,27);1,5-6,8-9,13-14,27H,4,7,10-12H2,2H3,(H2,22,23,25)/t14-,15+;13-,14+/m00/s1.

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

1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one has a molecular weight of 814.95 g/mol, XLogP of 5.50, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5S)-3-[[5-[5-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one;1-[(3R,5S)-3-[[5-[5-(2-hydroxypropan-2-yl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]but-3-yn-1-one is sourced from PubChem (CID 158218690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).