1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one

C27H32FN7O2 — CID 167568110

About 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one

1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (PubChem CID 167568110) has the molecular formula C27H32FN7O2 and a molecular weight of 505.60 g/mol. Its IUPAC name is 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• PubChem CID: 167568110
• Molecular Formula: C27H32FN7O2
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.26
• IUPAC Name: 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one
• SMILES: CCN(Cc1ccc(-n2cccn2)cc1F)c1ncnc2c1ccn2CC1CCN(CC(C)=O)C[C@@H]1O
• InChI: InChI=1S/C27H32FN7O2/c1-3-33(15-20-5-6-22(13-24(20)28)35-10-4-9-31-35)26-23-8-12-34(27(23)30-18-29-26)16-21-7-11-32(14-19(2)36)17-25(21)37/h4-6,8-10,12-13,18,21,25,37H,3,7,11,14-17H2,1-2H3/t21?,25-/m0/s1
• InChIKey: VZWCTHTUUGUNPI-QBGQUKIHSA-N
• XLogP: 3.05
• TPSA: 92.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The IUPAC name of 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one (CID 167568110) is 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one.

What is the SMILES notation for 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The canonical SMILES for 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is CCN(Cc1ccc(-n2cccn2)cc1F)c1ncnc2c1ccn2CC1CCN(CC(C)=O)C[C@@H]1O.

What is the InChIKey of 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

The InChIKey is VZWCTHTUUGUNPI-QBGQUKIHSA-N. The full InChI is InChI=1S/C27H32FN7O2/c1-3-33(15-20-5-6-22(13-24(20)28)35-10-4-9-31-35)26-23-8-12-34(27(23)30-18-29-26)16-21-7-11-32(14-19(2)36)17-25(21)37/h4-6,8-10,12-13,18,21,25,37H,3,7,11,14-17H2,1-2H3/t21?,25-/m0/s1.

What are the key properties of 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one?

1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one has a molecular weight of 505.60 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-[[4-[ethyl-[(2-fluoro-4-pyrazol-1-ylphenyl)methyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]-3-hydroxypiperidin-1-yl]propan-2-one is sourced from PubChem (CID 167568110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).