5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine

C14H13F3N6 — CID 139218324

IUPAC5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILES[H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1CC
InChIInChI=1S/C14H13F3N6/c1-2-23-7-19-12-10(11(23)18)13(22-21-12)20-9-5-3-4-8(6-9)14(15,16)17/h3-7,18H,2H2,1H3,(H2,20,21,22)/b18-11-
InChIKeyZJBCUWQPRSKZLC-WQRHYEAKSA-N
MW322.29 g/mol
LogP3.02
Rot. Bonds3

About 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine

5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 139218324) has the molecular formula C14H13F3N6 and a molecular weight of 322.29 g/mol. Its IUPAC name is 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID139218324
Molecular FormulaC14H13F3N6
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC Name5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILES[H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1CC
InChIInChI=1S/C14H13F3N6/c1-2-23-7-19-12-10(11(23)18)13(22-21-12)20-9-5-3-4-8(6-9)14(15,16)17/h3-7,18H,2H2,1H3,(H2,20,21,22)/b18-11-
InChIKeyZJBCUWQPRSKZLC-WQRHYEAKSA-N
XLogP3.02
TPSA82.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 139218319
2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol
CID 139218329
2-(1-ethylimidazol-4-yl)-4-(methylaminosulfanyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 142535036
2-ethyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 142875759
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
1-(2-methylpropyl)-N-[3-(trifluoromethyl)phenyl]imidazol-2-amine
CID 106556215
3-ethoxy-4-[3-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
CID 18473839
2,6-difluoro-N-[3-(trifluoromethyl)phenyl]aniline
CID 82536810
2-N,4-N-bis[3-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 11696916
3-[3-(trifluoromethyl)anilino]pyrazine-2-carbonitrile
CID 62685374

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 139218324) is 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is [H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1CC.
What is the InChIKey of 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is ZJBCUWQPRSKZLC-WQRHYEAKSA-N. The full InChI is InChI=1S/C14H13F3N6/c1-2-23-7-19-12-10(11(23)18)13(22-21-12)20-9-5-3-4-8(6-9)14(15,16)17/h3-7,18H,2H2,1H3,(H2,20,21,22)/b18-11-.
What are the key properties of 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 322.29 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 139218324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).