methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate

C17H16FN5O3 — CID 154940247

IUPACmethyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2F)cc1
InChIInChI=1S/C17H16FN5O3/c1-26-16(25)12-4-2-11(3-5-12)15-14(18)9-19-17(22-15)21-13-8-20-23(10-13)6-7-24/h2-5,8-10,24H,6-7H2,1H3,(H,19,21,22)
InChIKeyVQJIXKHOUDNVNH-UHFFFAOYSA-N
MW357.35 g/mol
LogP2.00
Rot. Bonds6

About methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate

methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate (PubChem CID 154940247) has the molecular formula C17H16FN5O3 and a molecular weight of 357.35 g/mol. Its IUPAC name is methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
PubChem CID154940247
Molecular FormulaC17H16FN5O3
Molecular Weight357.35 g/mol
Exact Mass357.12
IUPAC Namemethyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2F)cc1
InChIInChI=1S/C17H16FN5O3/c1-26-16(25)12-4-2-11(3-5-12)15-14(18)9-19-17(22-15)21-13-8-20-23(10-13)6-7-24/h2-5,8-10,24H,6-7H2,1H3,(H,19,21,22)
InChIKeyVQJIXKHOUDNVNH-UHFFFAOYSA-N
XLogP2.00
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate with MolForge

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Related Compounds

N-(1-cyanoethyl)-4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 165161627
(2R)-2-ethyl-4-[4-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167632838
methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
CID 141359201
4-[2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
CID 150861770
2-[4-[(5-methylpyrimidin-2-yl)amino]pyrazol-1-yl]ethanol
CID 141287434
2-[4-[[5-chloro-4-[(2,6-difluoro-3-methoxyphenyl)methylamino]pyrimidin-2-yl]amino]pyrazol-1-yl]ethanol
CID 72706290
N-[[3-[[[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]methanesulfonamide
CID 90024212
(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
CID 167633796
4-[2-[[1-(2-cyano-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 151290892
2-[4-[[1-[(2-fluorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrazol-1-yl]ethanol
CID 52914629
N-(1-cyanopropyl)-4-[5-fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 165161622
1-(2-hydroxyethyl)-3-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
CID 69093755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
The IUPAC name of methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate (CID 154940247) is methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(CCO)c3)ncc2F)cc1.
What is the InChIKey of methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
The InChIKey is VQJIXKHOUDNVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O3/c1-26-16(25)12-4-2-11(3-5-12)15-14(18)9-19-17(22-15)21-13-8-20-23(10-13)6-7-24/h2-5,8-10,24H,6-7H2,1H3,(H,19,21,22).
What are the key properties of methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate?
methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate has a molecular weight of 357.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-fluoro-2-[[1-(2-hydroxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 154940247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).