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

C36H45FN10O2 — CID 118140474

IUPAC3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(OCCN(C)C)cc(C)c1CN1CCN(c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)CC1
InChIInChI=1S/C36H45FN10O2/c1-25-20-28(49-19-18-43(3)4)21-26(2)30(25)24-44-14-16-45(17-15-44)36-33(37)35(40-27-8-7-12-46(23-27)32(48)10-11-38)41-34(42-36)29-22-39-47-13-6-5-9-31(29)47/h5-6,9,13,20-22,27H,7-8,10,12,14-19,23-24H2,1-4H3,(H,40,41,42)/t27-/m1/s1
InChIKeyKTBPBCCRVNGQDN-HHHXNRCGSA-N
MW668.82 g/mol
LogP4.13
Rot. Bonds11

About 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]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]-2,6-dimethylphenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140474) has the molecular formula C36H45FN10O2 and a molecular weight of 668.82 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]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]-2,6-dimethylphenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140474
Molecular FormulaC36H45FN10O2
Molecular Weight668.82 g/mol
Exact Mass668.37
IUPAC Name3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCc1cc(OCCN(C)C)cc(C)c1CN1CCN(c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)CC1
InChIInChI=1S/C36H45FN10O2/c1-25-20-28(49-19-18-43(3)4)21-26(2)30(25)24-44-14-16-45(17-15-44)36-33(37)35(40-27-8-7-12-46(23-27)32(48)10-11-38)41-34(42-36)29-22-39-47-13-6-5-9-31(29)47/h5-6,9,13,20-22,27H,7-8,10,12,14-19,23-24H2,1-4H3,(H,40,41,42)/t27-/m1/s1
InChIKeyKTBPBCCRVNGQDN-HHHXNRCGSA-N
XLogP4.13
TPSA118.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]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]-2,6-dimethylphenyl]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]-2,6-dimethylphenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140474) is 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]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]-2,6-dimethylphenyl]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]-2,6-dimethylphenyl]methyl]piperazin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is Cc1cc(OCCN(C)C)cc(C)c1CN1CCN(c2nc(-c3cnn4ccccc34)nc(N[C@@H]3CCCN(C(=O)CC#N)C3)c2F)CC1.
What is the InChIKey of 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]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 KTBPBCCRVNGQDN-HHHXNRCGSA-N. The full InChI is InChI=1S/C36H45FN10O2/c1-25-20-28(49-19-18-43(3)4)21-26(2)30(25)24-44-14-16-45(17-15-44)36-33(37)35(40-27-8-7-12-46(23-27)32(48)10-11-38)41-34(42-36)29-22-39-47-13-6-5-9-31(29)47/h5-6,9,13,20-22,27H,7-8,10,12,14-19,23-24H2,1-4H3,(H,40,41,42)/t27-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[4-[[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]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]-2,6-dimethylphenyl]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 668.82 g/mol, XLogP of 4.13, 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]-2,6-dimethylphenyl]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 118140474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).