3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

C27H25N7O2 — CID 118140390

About 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140390) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118140390
• Molecular Formula: C27H25N7O2
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.21
• IUPAC Name: 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: Cc1c(N[C@@H]2CCCN(C(=O)CC#N)C2)nc(-c2cnn3ccccc23)nc1-c1ccc(C=O)cc1
• InChI: InChI=1S/C27H25N7O2/c1-18-25(20-9-7-19(17-35)8-10-20)31-27(22-15-29-34-14-3-2-6-23(22)34)32-26(18)30-21-5-4-13-33(16-21)24(36)11-12-28/h2-3,6-10,14-15,17,21H,4-5,11,13,16H2,1H3,(H,30,31,32)/t21-/m1/s1
• InChIKey: DYASIJBOVQRQTN-OAQYLSRUSA-N
• XLogP: 3.90
• TPSA: 116.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The IUPAC name of 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140390) is 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

What is the SMILES notation for 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1c(N[C@@H]2CCCN(C(=O)CC#N)C2)nc(-c2cnn3ccccc23)nc1-c1ccc(C=O)cc1.

What is the InChIKey of 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The InChIKey is DYASIJBOVQRQTN-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-18-25(20-9-7-19(17-35)8-10-20)31-27(22-15-29-34-14-3-2-6-23(22)34)32-26(18)30-21-5-4-13-33(16-21)24(36)11-12-28/h2-3,6-10,14-15,17,21H,4-5,11,13,16H2,1H3,(H,30,31,32)/t21-/m1/s1.

What are the key properties of 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 479.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[6-(4-formylphenyl)-5-methyl-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).