2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile

C18H17FN6O2 — CID 68835357

IUPAC2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCC(O)CNc1nccc(-c2cn(CC#N)nc2-c2cc(O)cc(F)c2)n1
InChIInChI=1S/C18H17FN6O2/c1-11(26)9-22-18-21-4-2-16(23-18)15-10-25(5-3-20)24-17(15)12-6-13(19)8-14(27)7-12/h2,4,6-8,10-11,26-27H,5,9H2,1H3,(H,21,22,23)
InChIKeyZTMWTXLQNWCMGA-UHFFFAOYSA-N
MW368.37 g/mol
LogP2.17
Rot. Bonds6

About 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile

2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 68835357) has the molecular formula C18H17FN6O2 and a molecular weight of 368.37 g/mol. Its IUPAC name is 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID68835357
Molecular FormulaC18H17FN6O2
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Name2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCC(O)CNc1nccc(-c2cn(CC#N)nc2-c2cc(O)cc(F)c2)n1
InChIInChI=1S/C18H17FN6O2/c1-11(26)9-22-18-21-4-2-16(23-18)15-10-25(5-3-20)24-17(15)12-6-13(19)8-14(27)7-12/h2,4,6-8,10-11,26-27H,5,9H2,1H3,(H,21,22,23)
InChIKeyZTMWTXLQNWCMGA-UHFFFAOYSA-N
XLogP2.17
TPSA119.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 24750923
(2S)-1-[[4-[1-(2,2-difluoroethyl)-3-methylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 143753883
1-[[4-[6-(4-fluorophenyl)-2-methylpyrazolo[3,4-b]pyridin-5-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 67014742
(2S)-1-[[4-[3-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 25181608
2-[3-(3-hydroxy-5-methylphenyl)-4-(2-phenyl-4-pyridinyl)pyrazol-1-yl]acetonitrile
CID 45482646
(2S)-1-[[4-[3-(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)-1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 25182151
2-[4-[2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-4-yl]-3-(3-methoxy-5-methylphenyl)pyrazol-1-yl]acetonitrile
CID 142725406
N-[2-[4-[1-(cyanomethyl)-3-(3-hydroxy-5-methylphenyl)pyrazol-4-yl]-2-pyridinyl]phenyl]acetamide
CID 45482669
N-[4-[4-[1-(cyanomethyl)-3-(3-methoxy-5-methylphenyl)pyrazol-4-yl]-6-[[(2S)-2-hydroxypropyl]amino]pyrimidin-2-yl]phenyl]acetamide
CID 142725417
3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
CID 71166907
N-[4-[3-(4-fluorophenyl)-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]-2-methylpropanamide
CID 90465258
1-[(4-methylpyrimidin-2-yl)amino]propan-2-ol
CID 62958560

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 68835357) is 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile is CC(O)CNc1nccc(-c2cn(CC#N)nc2-c2cc(O)cc(F)c2)n1.
What is the InChIKey of 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is ZTMWTXLQNWCMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O2/c1-11(26)9-22-18-21-4-2-16(23-18)15-10-25(5-3-20)24-17(15)12-6-13(19)8-14(27)7-12/h2,4,6-8,10-11,26-27H,5,9H2,1H3,(H,21,22,23).
What are the key properties of 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 368.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 68835357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).