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

C36H43FN10O — CID 118140553

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

3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140553) has the molecular formula C36H43FN10O and a molecular weight of 650.81 g/mol. Its IUPAC name is 3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

• Compound Name: 3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118140553
• Molecular Formula: C36H43FN10O
• Molecular Weight: 650.81 g/mol
• Exact Mass: 650.36
• IUPAC Name: 3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1CCCC(Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CN4CCN(Cc5ccccc5)CC4)CC3)c2F)C1
• InChI: InChI=1S/C36H43FN10O/c37-33-35(40-29-9-6-15-46(26-29)32(48)11-14-38)41-34(30-23-39-47-16-5-4-10-31(30)47)42-36(33)45-17-12-28(13-18-45)25-44-21-19-43(20-22-44)24-27-7-2-1-3-8-27/h1-5,7-8,10,16,23,28-29H,6,9,11-13,15,17-22,24-26H2,(H,40,41,42)
• InChIKey: OWJHJPLNJSYUDF-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 108.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.81
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140553) is 3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

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

The canonical SMILES for 3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCCC(Nc2nc(-c3cnn4ccccc34)nc(N3CCC(CN4CCN(Cc5ccccc5)CC4)CC3)c2F)C1.

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

The InChIKey is OWJHJPLNJSYUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43FN10O/c37-33-35(40-29-9-6-15-46(26-29)32(48)11-14-38)41-34(30-23-39-47-16-5-4-10-31(30)47)42-36(33)45-17-12-28(13-18-45)25-44-21-19-43(20-22-44)24-27-7-2-1-3-8-27/h1-5,7-8,10,16,23,28-29H,6,9,11-13,15,17-22,24-26H2,(H,40,41,42).

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

3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 650.81 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 118140553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).