1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C16H15F2N5O2 — CID 164970078

IUPAC1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCNc1cc(Nc2cc(F)cc(F)c2OC)nc2c(C(C)=O)cnn12
InChIInChI=1S/C16H15F2N5O2/c1-8(24)10-7-20-23-14(19-2)6-13(22-16(10)23)21-12-5-9(17)4-11(18)15(12)25-3/h4-7,19H,1-3H3,(H,21,22)
InChIKeyONLNQYKDVWDDLZ-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.00
Rot. Bonds5

About 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 164970078) has the molecular formula C16H15F2N5O2 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID164970078
Molecular FormulaC16H15F2N5O2
Molecular Weight347.33 g/mol
Exact Mass347.12
IUPAC Name1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCNc1cc(Nc2cc(F)cc(F)c2OC)nc2c(C(C)=O)cnn12
InChIInChI=1S/C16H15F2N5O2/c1-8(24)10-7-20-23-14(19-2)6-13(22-16(10)23)21-12-5-9(17)4-11(18)15(12)25-3/h4-7,19H,1-3H3,(H,21,22)
InChIKeyONLNQYKDVWDDLZ-UHFFFAOYSA-N
XLogP3.00
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-2-methylpropane-1,2-diol;5-(3,5-difluoro-2-methoxyanilino)-N-(2,3-dihydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide;5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;methane
CID 165089455
5-[(5-fluoro-1-methyl-2-oxo-3-pyridinyl)amino]-N-(2-hydroxy-2-methylpropyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154678760
1-[5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 158444560
N-(2,2-dimethylbutyl)-5-(2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 165004932
5-[5-(3-aminopropoxy)-2-methoxyanilino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 164786183
5-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)amino]-N-methyl-7-(trideuteriomethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 165075205
N-[(2S)-2-fluorocyclopropyl]-5-[(5-fluoro-1-methyl-2-oxo-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 154678691
5-[(5-chloro-2-propan-2-yloxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137457902
methyl 2-[[3-(cyclopropylcarbamoyl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzoate
CID 154678689
N-[(1S,3S)-3-hydroxycyclopentyl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 146383309
5-[[5-chloro-2-(3-methoxycyclobutyl)oxy-3-pyridinyl]amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449133
N-[(1S,2S)-2-hydroxycyclobutyl]-5-[(2-methoxy-3-pyridinyl)amino]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137449157

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 164970078) is 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CNc1cc(Nc2cc(F)cc(F)c2OC)nc2c(C(C)=O)cnn12.
What is the InChIKey of 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is ONLNQYKDVWDDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O2/c1-8(24)10-7-20-23-14(19-2)6-13(22-16(10)23)21-12-5-9(17)4-11(18)15(12)25-3/h4-7,19H,1-3H3,(H,21,22).
What are the key properties of 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 347.33 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,5-difluoro-2-methoxyanilino)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 164970078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).