2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile

C16H13FN6O — CID 155203571

IUPAC2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(CC#N)c2)nc1-c1ccc(O)c(F)c1
InChIInChI=1S/C16H13FN6O/c1-10-7-19-16(21-12-8-20-23(9-12)5-4-18)22-15(10)11-2-3-14(24)13(17)6-11/h2-3,6-9,24H,5H2,1H3,(H,19,21,22)
InChIKeyHDJHFXOAYUFBIA-UHFFFAOYSA-N
MW324.32 g/mol
LogP2.76
Rot. Bonds4

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

2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile (PubChem CID 155203571) has the molecular formula C16H13FN6O and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
PubChem CID155203571
Molecular FormulaC16H13FN6O
Molecular Weight324.32 g/mol
Exact Mass324.11
IUPAC Name2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
SMILESCc1cnc(Nc2cnn(CC#N)c2)nc1-c1ccc(O)c(F)c1
InChIInChI=1S/C16H13FN6O/c1-10-7-19-16(21-12-8-20-23(9-12)5-4-18)22-15(10)11-2-3-14(24)13(17)6-11/h2-3,6-9,24H,5H2,1H3,(H,19,21,22)
InChIKeyHDJHFXOAYUFBIA-UHFFFAOYSA-N
XLogP2.76
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-fluoro-4-[5-methyl-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenol
CID 141335854
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801
4-(4-chloro-3-fluorophenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69093900
2-[4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile
CID 171660311
2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 154930800
4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 151290892
(2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol
CID 69092707
(2R)-4-[2-fluoro-4-[5-methyl-2-[[1-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-methyl-4-oxobutanenitrile
CID 167648254
4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69092156
N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161627
4-(4-cyclobutyloxy-3-fluorophenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69082679
2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
CID 69093499

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile (CID 155203571) is 2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile is Cc1cnc(Nc2cnn(CC#N)c2)nc1-c1ccc(O)c(F)c1.
What is the InChIKey of 2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile?
The InChIKey is HDJHFXOAYUFBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN6O/c1-10-7-19-16(21-12-8-20-23(9-12)5-4-18)22-15(10)11-2-3-14(24)13(17)6-11/h2-3,6-9,24H,5H2,1H3,(H,19,21,22).
What are the key properties of 2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile?
2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile has a molecular weight of 324.32 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 155203571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).