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

C₃₅H₄₃FN₁₀O₂ — CID 118140554

About 3-[(3R)-3-[[6-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]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-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140554) has the molecular formula C₃₅H₄₃FN₁₀O₂ and a molecular weight of 654.80 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]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-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• PubChem CID: 118140554
• Molecular Formula: C₃₅H₄₃FN₁₀O₂
• Molecular Weight: 654.80 g/mol
• Exact Mass: 654.36
• IUPAC Name: 3-[(3R)-3-[[6-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
• SMILES: CN(C)CCOc1ccc(CCN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
• InChI: InChI=1S/C35H43FN10O2/c1-42(2)22-23-48-28-10-8-26(9-11-28)13-17-43-18-20-44(21-19-43)35-32(36)34(39-27-6-5-15-45(25-27)31(47)12-14-37)40-33(41-35)29-24-38-46-16-4-3-7-30(29)46/h3-4,7-11,16,24,27H,5-6,12-13,15,17-23,25H2,1-2H3,(H,39,40,41)/t27-/m1/s1
• InChIKey: HJNLYUXYYCGKLS-HHHXNRCGSA-N
• XLogP: 3.55
• TPSA: 118.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.80
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]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-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140554) is 3-[(3R)-3-[[6-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]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-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]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-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN(C)CCOc1ccc(CCN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1.

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

The InChIKey is HJNLYUXYYCGKLS-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H43FN10O2/c1-42(2)22-23-48-28-10-8-26(9-11-28)13-17-43-18-20-44(21-19-43)35-32(36)34(39-27-6-5-15-45(25-27)31(47)12-14-37)40-33(41-35)29-24-38-46-16-4-3-7-30(29)46/h3-4,7-11,16,24,27H,5-6,12-13,15,17-23,25H2,1-2H3,(H,39,40,41)/t27-/m1/s1.

What are the key properties of 3-[(3R)-3-[[6-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]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-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]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 654.80 g/mol, XLogP of 3.55, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-[[6-[4-[2-[4-[2-(dimethylamino)ethoxy]phenyl]ethyl]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 118140554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118140554 — identifiers, structure, computed properties (public domain)

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