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

IUPAC3-[(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
SMILESCN(C)CCOc1ccc(CCN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=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
InChIKeyHJNLYUXYYCGKLS-HHHXNRCGSA-N
MW654.80 g/mol
LogP3.55
Rot. Bonds12

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 Name3-[(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 CID118140554
Molecular FormulaC35H43FN10O2
Molecular Weight654.80 g/mol
Exact Mass654.36
IUPAC Name3-[(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
SMILESCN(C)CCOc1ccc(CCN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=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
InChIKeyHJNLYUXYYCGKLS-HHHXNRCGSA-N
XLogP3.55
TPSA118.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.80
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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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).