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

C29H31FN10O — CID 118140439

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

3-[(3R)-3-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140439) has the molecular formula C29H31FN10O and a molecular weight of 554.63 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118140439
• Molecular Formula: C29H31FN10O
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.27
• IUPAC Name: 3-[(3R)-3-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CN1CCN(c2cc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)ccn2)CC1
• InChI: InChI=1S/C29H31FN10O/c1-37-13-15-38(16-14-37)24-17-20(8-10-32-24)27-26(30)29(34-21-5-4-11-39(19-21)25(41)7-9-31)36-28(35-27)22-18-33-40-12-3-2-6-23(22)40/h2-3,6,8,10,12,17-18,21H,4-5,7,11,13-16,19H2,1H3,(H,34,35,36)/t21-/m1/s1
• InChIKey: MVUJADSXKJHDEX-OAQYLSRUSA-N
• XLogP: 3.06
• TPSA: 118.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140439) is 3-[(3R)-3-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-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-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?

The canonical SMILES for 3-[(3R)-3-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN1CCN(c2cc(-c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)ccn2)CC1.

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

The InChIKey is MVUJADSXKJHDEX-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H31FN10O/c1-37-13-15-38(16-14-37)24-17-20(8-10-32-24)27-26(30)29(34-21-5-4-11-39(19-21)25(41)7-9-31)36-28(35-27)22-18-33-40-12-3-2-6-23(22)40/h2-3,6,8,10,12,17-18,21H,4-5,7,11,13-16,19H2,1H3,(H,34,35,36)/t21-/m1/s1.

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

3-[(3R)-3-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 554.63 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[5-fluoro-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).