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

C27H31FN8O — CID 118140621

IUPAC4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCNC4)c3F)CC2)cc1
InChIInChI=1S/C27H31FN8O/c28-24-26(31-20-4-3-10-29-16-20)32-25(22-17-30-36-11-2-1-5-23(22)36)33-27(24)35-14-12-34(13-15-35)18-19-6-8-21(37)9-7-19/h1-2,5-9,11,17,20,29,37H,3-4,10,12-16,18H2,(H,31,32,33)/t20-/m1/s1
InChIKeyTWKQHHMBFRFUNI-HXUWFJFHSA-N
MW502.60 g/mol
LogP3.12
Rot. Bonds6

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

4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol (PubChem CID 118140621) has the molecular formula C27H31FN8O and a molecular weight of 502.60 g/mol. Its IUPAC name is 4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol
PubChem CID118140621
Molecular FormulaC27H31FN8O
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCNC4)c3F)CC2)cc1
InChIInChI=1S/C27H31FN8O/c28-24-26(31-20-4-3-10-29-16-20)32-25(22-17-30-36-11-2-1-5-23(22)36)33-27(24)35-14-12-34(13-15-35)18-19-6-8-21(37)9-7-19/h1-2,5-9,11,17,20,29,37H,3-4,10,12-16,18H2,(H,31,32,33)/t20-/m1/s1
InChIKeyTWKQHHMBFRFUNI-HXUWFJFHSA-N
XLogP3.12
TPSA93.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[3-[[6-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140553
(2S)-1-[(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]-2-hydroxypropan-1-one
CID 118140592
4-[[4-[6-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]piperidine-1-carboxylic acid
CID 118140428
N-[(3R)-piperidin-3-yl]-6-pyrazolo[1,5-a]pyridin-3-ylpyrazin-2-amine
CID 58303584
3-(4-fluoro-6-piperidin-3-yl-2-pyridinyl)pyrazolo[1,5-a]pyridine
CID 175682038
5-fluoro-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-6-(4-phenylmethoxypiperidin-1-yl)-N-[(3R)-piperidin-3-yl]pyrimidin-4-amine
CID 118164385
tert-butyl (3R)-3-[[5-fluoro-6-(2-methyl-4-pyridinyl)-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140877061
3-[(3R)-3-[[6-[4-(1-ethylpiperidin-4-yl)oxyphenyl]-5-fluoro-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140537
4-[[4-[3-(cyclopropylamino)quinoxalin-2-yl]piperazin-1-yl]methyl]benzonitrile;2,2,2-trifluoroacetic acid
CID 172712720
2-[6-[4-(morpholin-4-ylmethyl)phenyl]-4-[[(3S)-pyrrolidin-3-yl]amino]quinazolin-2-yl]phenol
CID 135921378
5-chloro-N-piperidin-3-yl-4-pyrazolo[1,5-a]pyridin-3-yl-4,5-dihydro-1,3-thiazole-2-carboxamide
CID 91409097
3-[(3R)-3-[[5-fluoro-6-[3-hydroxy-4-[[methyl(pyridin-4-yl)amino]methyl]phenyl]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]amino]piperidin-1-yl]-3-oxopropanenitrile
CID 118140466

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol?
The IUPAC name of 4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol (CID 118140621) is 4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol?
The canonical SMILES for 4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol is Oc1ccc(CN2CCN(c3nc(-c4cnn5ccccc45)nc(N[C@@H]4CCCNC4)c3F)CC2)cc1.
What is the InChIKey of 4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol?
The InChIKey is TWKQHHMBFRFUNI-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31FN8O/c28-24-26(31-20-4-3-10-29-16-20)32-25(22-17-30-36-11-2-1-5-23(22)36)33-27(24)35-14-12-34(13-15-35)18-19-6-8-21(37)9-7-19/h1-2,5-9,11,17,20,29,37H,3-4,10,12-16,18H2,(H,31,32,33)/t20-/m1/s1.
What are the key properties of 4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol?
4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol has a molecular weight of 502.60 g/mol, XLogP of 3.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[5-fluoro-6-[[(3R)-piperidin-3-yl]amino]-2-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-4-yl]piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 118140621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).