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

C32H37FN10O2 — CID 118140572

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

3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140572) has the molecular formula C32H37FN10O2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-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-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118140572
• Molecular Formula: C32H37FN10O2
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.31
• IUPAC Name: 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN)cc4)CC3)c2F)C1
• InChI: InChI=1S/C32H37FN10O2/c33-29-31(37-24-4-3-13-42(22-24)28(44)10-11-34)38-30(26-20-36-43-14-2-1-5-27(26)43)39-32(29)41-17-15-40(16-18-41)21-23-6-8-25(9-7-23)45-19-12-35/h1-2,5-9,14,20,24H,3-4,10,12-13,15-19,21-22,35H2,(H,37,38,39)/t24-/m1/s1
• InChIKey: VAXNMMNECQJPIM-XMMPIXPASA-N
• XLogP: 2.91
• TPSA: 140.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-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-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140572) is 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-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-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-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-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4ccc(OCCN)cc4)CC3)c2F)C1.

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

The InChIKey is VAXNMMNECQJPIM-XMMPIXPASA-N. The full InChI is InChI=1S/C32H37FN10O2/c33-29-31(37-24-4-3-13-42(22-24)28(44)10-11-34)38-30(26-20-36-43-14-2-1-5-27(26)43)39-32(29)41-17-15-40(16-18-41)21-23-6-8-25(9-7-23)45-19-12-35/h1-2,5-9,14,20,24H,3-4,10,12-13,15-19,21-22,35H2,(H,37,38,39)/t24-/m1/s1.

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

3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-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 612.71 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[6-[4-[[4-(2-aminoethoxy)phenyl]methyl]piperazin-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 118140572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).