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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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).