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

C30H32FN9O2 — CID 118140538

IUPAC3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4cccc(O)c4)CC3)c2F)C1
InChIInChI=1S/C30H32FN9O2/c31-27-29(34-22-6-4-11-39(20-22)26(42)9-10-32)35-28(24-18-33-40-12-2-1-8-25(24)40)36-30(27)38-15-13-37(14-16-38)19-21-5-3-7-23(41)17-21/h1-3,5,7-8,12,17-18,22,41H,4,6,9,11,13-16,19-20H2,(H,34,35,36)/t22-/m1/s1
InChIKeyKCDSRDOYFQCAKD-JOCHJYFZSA-N
MW569.65 g/mol
LogP3.27
Rot. Bonds7

About 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 118140538) has the molecular formula C30H32FN9O2 and a molecular weight of 569.65 g/mol. Its IUPAC name is 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID118140538
Molecular FormulaC30H32FN9O2
Molecular Weight569.65 g/mol
Exact Mass569.27
IUPAC Name3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4cccc(O)c4)CC3)c2F)C1
InChIInChI=1S/C30H32FN9O2/c31-27-29(34-22-6-4-11-39(20-22)26(42)9-10-32)35-28(24-18-33-40-12-2-1-8-25(24)40)36-30(27)38-15-13-37(14-16-38)19-21-5-3-7-23(41)17-21/h1-3,5,7-8,12,17-18,22,41H,4,6,9,11,13-16,19-20H2,(H,34,35,36)/t22-/m1/s1
InChIKeyKCDSRDOYFQCAKD-JOCHJYFZSA-N
XLogP3.27
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.65
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)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-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile (CID 118140538) is 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)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-hydroxyphenyl)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-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](Nc2nc(-c3cnn4ccccc34)nc(N3CCN(Cc4cccc(O)c4)CC3)c2F)C1.
What is the InChIKey of 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is KCDSRDOYFQCAKD-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H32FN9O2/c31-27-29(34-22-6-4-11-39(20-22)26(42)9-10-32)35-28(24-18-33-40-12-2-1-8-25(24)40)36-30(27)38-15-13-37(14-16-38)19-21-5-3-7-23(41)17-21/h1-3,5,7-8,12,17-18,22,41H,4,6,9,11,13-16,19-20H2,(H,34,35,36)/t22-/m1/s1.
What are the key properties of 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)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-hydroxyphenyl)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 569.65 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[5-fluoro-6-[4-[(3-hydroxyphenyl)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 118140538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).