2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol

C15H15F3N6O — CID 139218329

IUPAC2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol
SMILES[H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1C(C)CO
InChIInChI=1S/C15H15F3N6O/c1-8(6-25)24-7-20-13-11(12(24)19)14(23-22-13)21-10-4-2-3-9(5-10)15(16,17)18/h2-5,7-8,19,25H,6H2,1H3,(H2,21,22,23)/b19-12-
InChIKeyVBUDDOFDJSARLV-UNOMPAQXSA-N
MW352.32 g/mol
LogP2.55
Rot. Bonds4

About 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol

2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol (PubChem CID 139218329) has the molecular formula C15H15F3N6O and a molecular weight of 352.32 g/mol. Its IUPAC name is 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol.

Molecular Properties

Compound Name2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol
PubChem CID139218329
Molecular FormulaC15H15F3N6O
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Name2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol
SMILES[H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1C(C)CO
InChIInChI=1S/C15H15F3N6O/c1-8(6-25)24-7-20-13-11(12(24)19)14(23-22-13)21-10-4-2-3-9(5-10)15(16,17)18/h2-5,7-8,19,25H,6H2,1H3,(H2,21,22,23)/b19-12-
InChIKeyVBUDDOFDJSARLV-UNOMPAQXSA-N
XLogP2.55
TPSA102.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 139218324
5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 139218319
N-[1-(1,3-thiazol-2-yl)ethyl]-3-(trifluoromethyl)aniline
CID 64988572
1-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]imidazol-2-amine
CID 106556215
2-[3-[2-[3-(trifluoromethyl)anilino]phenyl]-1,2,4-triazol-1-yl]ethanol
CID 142468012
2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1251080
7-methyl-2-[3-(trifluoromethyl)anilino]-1H-purin-6-one
CID 135540601
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
N-[[5-ethyl-3-[3-(trifluoromethyl)anilino]-1H-pyrazol-4-yl]methyl]acetamide
CID 145090390
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 51141622
2-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21382945

Frequently Asked Questions

What is the IUPAC name of 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol?
The IUPAC name of 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol (CID 139218329) is 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol.
What is the SMILES notation for 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol?
The canonical SMILES for 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol is [H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1C(C)CO.
What is the InChIKey of 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol?
The InChIKey is VBUDDOFDJSARLV-UNOMPAQXSA-N. The full InChI is InChI=1S/C15H15F3N6O/c1-8(6-25)24-7-20-13-11(12(24)19)14(23-22-13)21-10-4-2-3-9(5-10)15(16,17)18/h2-5,7-8,19,25H,6H2,1H3,(H2,21,22,23)/b19-12-.
What are the key properties of 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol?
2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol has a molecular weight of 352.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol is sourced from PubChem (CID 139218329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).