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

C34H41FN10O2 — CID 118140368

IUPAC3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=1S/C34H41FN10O2/c1-41(2)20-21-47-27-10-8-25(9-11-27)23-42-16-18-43(19-17-42)34-31(35)33(38-26-6-5-14-44(24-26)30(46)12-13-36)39-32(40-34)28-22-37-45-15-4-3-7-29(28)45/h3-4,7-11,15,22,26H,5-6,12,14,16-21,23-24H2,1-2H3,(H,38,39,40)/t26-/m1/s1
InChIKeyIOSNQXYLFHEZTC-AREMUKBSSA-N
MW640.77 g/mol
LogP3.51
Rot. Bonds11

About 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]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 118140368) has the molecular formula C34H41FN10O2 and a molecular weight of 640.77 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]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 Name3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140368
Molecular FormulaC34H41FN10O2
Molecular Weight640.77 g/mol
Exact Mass640.34
IUPAC Name3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN(C)CCOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCN(C(=O)CC#N)C4)c3F)CC2)cc1
InChIInChI=1S/C34H41FN10O2/c1-41(2)20-21-47-27-10-8-25(9-11-27)23-42-16-18-43(19-17-42)34-31(35)33(38-26-6-5-14-44(24-26)30(46)12-13-36)39-32(40-34)28-22-37-45-15-4-3-7-29(28)45/h3-4,7-11,15,22,26H,5-6,12,14,16-21,23-24H2,1-2H3,(H,38,39,40)/t26-/m1/s1
InChIKeyIOSNQXYLFHEZTC-AREMUKBSSA-N
XLogP3.51
TPSA118.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]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-[[4-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140368) is 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]methyl]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(CN2CCN(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-[[4-[2-(dimethylamino)ethoxy]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 IOSNQXYLFHEZTC-AREMUKBSSA-N. The full InChI is InChI=1S/C34H41FN10O2/c1-41(2)20-21-47-27-10-8-25(9-11-27)23-42-16-18-43(19-17-42)34-31(35)33(38-26-6-5-14-44(24-26)30(46)12-13-36)39-32(40-34)28-22-37-45-15-4-3-7-29(28)45/h3-4,7-11,15,22,26H,5-6,12,14,16-21,23-24H2,1-2H3,(H,38,39,40)/t26-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]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 640.77 g/mol, XLogP of 3.51, 11 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-[[4-[2-(dimethylamino)ethoxy]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 118140368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).