2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine

C13H4Cl3F6N5 — CID 77050656

IUPAC2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(C(F)(F)F)nc(C(F)(F)F)nc2nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H4Cl3F6N5/c14-3-1-4(15)7(5(16)2-3)27-9(23)6-8(12(17,18)19)24-11(13(20,21)22)25-10(6)26-27/h1-2H,23H2
InChIKeyUZFYKGDYRWSTBT-UHFFFAOYSA-N
MW450.56 g/mol
LogP5.40
Rot. Bonds1

About 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine

2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 77050656) has the molecular formula C13H4Cl3F6N5 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID77050656
Molecular FormulaC13H4Cl3F6N5
Molecular Weight450.56 g/mol
Exact Mass448.94
IUPAC Name2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESNc1c2c(C(F)(F)F)nc(C(F)(F)F)nc2nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C13H4Cl3F6N5/c14-3-1-4(15)7(5(16)2-3)27-9(23)6-8(12(17,18)19)24-11(13(20,21)22)25-10(6)26-27/h1-2H,23H2
InChIKeyUZFYKGDYRWSTBT-UHFFFAOYSA-N
XLogP5.40
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 77050656) is 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(C(F)(F)F)nc(C(F)(F)F)nc2nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is UZFYKGDYRWSTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4Cl3F6N5/c14-3-1-4(15)7(5(16)2-3)27-9(23)6-8(12(17,18)19)24-11(13(20,21)22)25-10(6)26-27/h1-2H,23H2.
What are the key properties of 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 450.56 g/mol, XLogP of 5.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,6-trichlorophenyl)-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 77050656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).