2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

C16H14FN5O2 — CID 154930800

IUPAC2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H14FN5O2/c1-9-6-18-16(20-11-7-19-22(2)8-11)21-14(9)10-3-4-12(15(23)24)13(17)5-10/h3-8H,1-2H3,(H,23,24)(H,18,20,21)
InChIKeyTZLUSCLZZBJESH-UHFFFAOYSA-N
MW327.32 g/mol
LogP2.77
Rot. Bonds4

About 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (PubChem CID 154930800) has the molecular formula C16H14FN5O2 and a molecular weight of 327.32 g/mol. Its IUPAC name is 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
PubChem CID154930800
Molecular FormulaC16H14FN5O2
Molecular Weight327.32 g/mol
Exact Mass327.11
IUPAC Name2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C16H14FN5O2/c1-9-6-18-16(20-11-7-19-22(2)8-11)21-14(9)10-3-4-12(15(23)24)13(17)5-10/h3-8H,1-2H3,(H,23,24)(H,18,20,21)
InChIKeyTZLUSCLZZBJESH-UHFFFAOYSA-N
XLogP2.77
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-chloro-3-fluorophenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69093900
4-(4-cyclobutyloxy-3-fluorophenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69082679
(2S)-1-[2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenoxy]propan-2-ol
CID 69092707
4-[3-fluoro-4-(2-methylpropoxy)phenyl]-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 69092156
4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
CID 150861770
N-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]pyrrolidine-1-carboxamide
CID 69093827
2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150793941
4-(4-ethoxy-3-methylphenyl)-5-methyl-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 164844612
N-[(2S)-butan-2-yl]-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzamide
CID 69093738
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801
1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
CID 69093755
N,N-dimethyl-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzenesulfonamide
CID 69093140

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (CID 154930800) is 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is TZLUSCLZZBJESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O2/c1-9-6-18-16(20-11-7-19-22(2)8-11)21-14(9)10-3-4-12(15(23)24)13(17)5-10/h3-8H,1-2H3,(H,23,24)(H,18,20,21).
What are the key properties of 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 327.32 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 154930800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).