2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

C27H34N8O2 — CID 156872134

About 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide

2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (PubChem CID 156872134) has the molecular formula C27H34N8O2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
• PubChem CID: 156872134
• Molecular Formula: C27H34N8O2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.28
• IUPAC Name: 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide
• SMILES: CCN(Cc1ccc(-c2cnn(C)c2)cc1)c1ncnc2c1ccn2CC1CCN(CC(N)=O)C[C@@H]1O
• InChI: InChI=1S/C27H34N8O2/c1-3-34(13-19-4-6-20(7-5-19)22-12-31-32(2)14-22)26-23-9-11-35(27(23)30-18-29-26)15-21-8-10-33(16-24(21)36)17-25(28)37/h4-7,9,11-12,14,18,21,24,36H,3,8,10,13,15-17H2,1-2H3,(H2,28,37)/t21?,24-/m0/s1
• InChIKey: KUOCJLQPRDGLHG-FHZUCYEKSA-N
• XLogP: 2.03
• TPSA: 118.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The IUPAC name of 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide (CID 156872134) is 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide.

What is the SMILES notation for 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The canonical SMILES for 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is CCN(Cc1ccc(-c2cnn(C)c2)cc1)c1ncnc2c1ccn2CC1CCN(CC(N)=O)C[C@@H]1O.

What is the InChIKey of 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

The InChIKey is KUOCJLQPRDGLHG-FHZUCYEKSA-N. The full InChI is InChI=1S/C27H34N8O2/c1-3-34(13-19-4-6-20(7-5-19)22-12-31-32(2)14-22)26-23-9-11-35(27(23)30-18-29-26)15-21-8-10-33(16-24(21)36)17-25(28)37/h4-7,9,11-12,14,18,21,24,36H,3,8,10,13,15-17H2,1-2H3,(H2,28,37)/t21?,24-/m0/s1.

What are the key properties of 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide?

2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide has a molecular weight of 502.62 g/mol, XLogP of 2.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-4-[[4-[ethyl-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]acetamide is sourced from PubChem (CID 156872134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).