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

C18H12ClF3N6 — CID 139218319

IUPAC5-(4-chlorophenyl)-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]nc2ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3N6/c19-11-4-6-13(7-5-11)28-9-24-16-14(15(28)23)17(27-26-16)25-12-3-1-2-10(8-12)18(20,21)22/h1-9,23H,(H2,25,26,27)/b23-15-
InChIKeyDKJSDVNBZPBPLB-HAHDFKILSA-N
MW404.78 g/mol
LogP4.64
Rot. Bonds3

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

5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 139218319) has the molecular formula C18H12ClF3N6 and a molecular weight of 404.78 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID139218319
Molecular FormulaC18H12ClF3N6
Molecular Weight404.78 g/mol
Exact Mass404.08
IUPAC Name5-(4-chlorophenyl)-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]nc2ncn1-c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3N6/c19-11-4-6-13(7-5-11)28-9-24-16-14(15(28)23)17(27-26-16)25-12-3-1-2-10(8-12)18(20,21)22/h1-9,23H,(H2,25,26,27)/b23-15-
InChIKeyDKJSDVNBZPBPLB-HAHDFKILSA-N
XLogP4.64
TPSA82.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.78
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-ethyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 139218324
2-[4-imino-3-[3-(trifluoromethyl)anilino]-2H-pyrazolo[3,4-d]pyrimidin-5-yl]propan-1-ol
CID 139218329
4-chloro-N-[1-(4-chlorobenzoyl)-6-imino-3-[3-(trifluoromethyl)anilino]-1,2,4-triazin-5-yl]benzamide
CID 2722151
4-(4-chlorophenyl)sulfonyl-3-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3,5-diamine
CID 101486022
1-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 20931902
N-(4-chlorophenyl)-5-[3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 109292840
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 1263788
4-[5-amino-3-(4-chlorophenyl)pyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 44763083
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
N-(4-chlorophenyl)sulfanyl-3-(trifluoromethyl)aniline
CID 142344717
1-(4-chlorophenyl)-6-methyl-7-oxo-N-[3-(trifluoromethyl)phenyl]pyrazolo[4,5-d]pyrimidine-3-carboxamide
CID 53100457
2,6-difluoro-N-[3-(trifluoromethyl)phenyl]aniline
CID 82536810

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 139218319) is 5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 5-(4-chlorophenyl)-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]nc2ncn1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is DKJSDVNBZPBPLB-HAHDFKILSA-N. The full InChI is InChI=1S/C18H12ClF3N6/c19-11-4-6-13(7-5-11)28-9-24-16-14(15(28)23)17(27-26-16)25-12-3-1-2-10(8-12)18(20,21)22/h1-9,23H,(H2,25,26,27)/b23-15-.
What are the key properties of 5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 404.78 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 139218319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).