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

C15H13F3N6 — CID 139218327

IUPAC4-imino-5-prop-2-enyl-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=C
InChIInChI=1S/C15H13F3N6/c1-2-6-24-8-20-13-11(12(24)19)14(23-22-13)21-10-5-3-4-9(7-10)15(16,17)18/h2-5,7-8,19H,1,6H2,(H2,21,22,23)/b19-12-
InChIKeyVONKEHQJQCKRRS-UNOMPAQXSA-N
MW334.31 g/mol
LogP3.19
Rot. Bonds4

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

4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 139218327) has the molecular formula C15H13F3N6 and a molecular weight of 334.31 g/mol. Its IUPAC name is 4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID139218327
Molecular FormulaC15H13F3N6
Molecular Weight334.31 g/mol
Exact Mass334.12
IUPAC Name4-imino-5-prop-2-enyl-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=C
InChIInChI=1S/C15H13F3N6/c1-2-6-24-8-20-13-11(12(24)19)14(23-22-13)21-10-5-3-4-9(7-10)15(16,17)18/h2-5,7-8,19H,1,6H2,(H2,21,22,23)/b19-12-
InChIKeyVONKEHQJQCKRRS-UNOMPAQXSA-N
XLogP3.19
TPSA82.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 139218327) is 4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 4-imino-5-prop-2-enyl-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=C.
What is the InChIKey of 4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is VONKEHQJQCKRRS-UNOMPAQXSA-N. The full InChI is InChI=1S/C15H13F3N6/c1-2-6-24-8-20-13-11(12(24)19)14(23-22-13)21-10-5-3-4-9(7-10)15(16,17)18/h2-5,7-8,19H,1,6H2,(H2,21,22,23)/b19-12-.
What are the key properties of 4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 334.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-5-prop-2-enyl-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 139218327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).