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

C36H43FN10O2 — CID 144859363

IUPAC3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCC(c2cc(O)cc(CN3CCN(c4nc(-c5cnn6ccccc56)nc(N[C@@H]5CCCN(C(=O)CC#N)C5)c4F)CC3)c2)CC1
InChIInChI=1S/C36H43FN10O2/c1-43-13-8-26(9-14-43)27-19-25(20-29(48)21-27)23-44-15-17-45(18-16-44)36-33(37)35(40-28-5-4-11-46(24-28)32(49)7-10-38)41-34(42-36)30-22-39-47-12-3-2-6-31(30)47/h2-3,6,12,19-22,26,28,48H,4-5,7-9,11,13-18,23-24H2,1H3,(H,40,41,42)/t28-/m1/s1
InChIKeyIQNGCKQNAGJTAY-MUUNZHRXSA-N
MW666.81 g/mol
LogP4.08
Rot. Bonds8

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

3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 144859363) has the molecular formula C36H43FN10O2 and a molecular weight of 666.81 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID144859363
Molecular FormulaC36H43FN10O2
Molecular Weight666.81 g/mol
Exact Mass666.36
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESCN1CCC(c2cc(O)cc(CN3CCN(c4nc(-c5cnn6ccccc56)nc(N[C@@H]5CCCN(C(=O)CC#N)C5)c4F)CC3)c2)CC1
InChIInChI=1S/C36H43FN10O2/c1-43-13-8-26(9-14-43)27-19-25(20-29(48)21-27)23-44-15-17-45(18-16-44)36-33(37)35(40-28-5-4-11-46(24-28)32(49)7-10-38)41-34(42-36)30-22-39-47-12-3-2-6-31(30)47/h2-3,6,12,19-22,26,28,48H,4-5,7-9,11,13-18,23-24H2,1H3,(H,40,41,42)/t28-/m1/s1
InChIKeyIQNGCKQNAGJTAY-MUUNZHRXSA-N
XLogP4.08
TPSA129.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.81
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

(R)-3-(2-(pyridin-4-yl)-7-(4-(quinuclidin-3-ylamino)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880074
2-[3-(3-Hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726566
2-[3-(3-Hydroxy-5-methylphenyl)-4-[6-(2-morpholin-4-ylethylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726569
2-[3-(3-Hydroxy-5-methylphenyl)-4-[6-(3-morpholin-4-ylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 118726570
US10759793, Example 17
CID 118140507
US10759793, Example 19
CID 124125730
US10759793, Example 89
CID 124125756
US10759793, Example 78
CID 124125778
US10759793, Example 85
CID 124125793
(S)-3-(2-(pyridin-4-yl)-7-(4-(quinuclidin-3-ylamino)phenyl)pyrazolo[1,5-a]pyrimidin-3-yl)phenol
CID 46880015
N-(4-fluorophenyl)-4-[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 168269200
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-[3-(3-hydroxyphenyl)-1-phenylpyrazol-4-yl]-2-pyridinyl]piperazine-1-carboxamide
CID 168274208

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 144859363) is 3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-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-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is CN1CCC(c2cc(O)cc(CN3CCN(c4nc(-c5cnn6ccccc56)nc(N[C@@H]5CCCN(C(=O)CC#N)C5)c4F)CC3)c2)CC1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is IQNGCKQNAGJTAY-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H43FN10O2/c1-43-13-8-26(9-14-43)27-19-25(20-29(48)21-27)23-44-15-17-45(18-16-44)36-33(37)35(40-28-5-4-11-46(24-28)32(49)7-10-38)41-34(42-36)30-22-39-47-12-3-2-6-31(30)47/h2-3,6,12,19-22,26,28,48H,4-5,7-9,11,13-18,23-24H2,1H3,(H,40,41,42)/t28-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 666.81 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[4-[[3-hydroxy-5-(1-methylpiperidin-4-yl)phenyl]methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 144859363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).