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

C14H4Cl2F9N5S — CID 90349382

IUPAC2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-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(SC(F)(F)F)cc1Cl
InChIInChI=1S/C14H4Cl2F9N5S/c15-4-1-3(31-14(23,24)25)2-5(16)7(4)30-9(26)6-8(12(17,18)19)27-11(13(20,21)22)28-10(6)29-30/h1-2H,26H2
InChIKeyUFSXYGBOFOYXKS-UHFFFAOYSA-N
MW516.18 g/mol
LogP6.35
Rot. Bonds2

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

2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 90349382) has the molecular formula C14H4Cl2F9N5S and a molecular weight of 516.18 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID90349382
Molecular FormulaC14H4Cl2F9N5S
Molecular Weight516.18 g/mol
Exact Mass514.94
IUPAC Name2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-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(SC(F)(F)F)cc1Cl
InChIInChI=1S/C14H4Cl2F9N5S/c15-4-1-3(31-14(23,24)25)2-5(16)7(4)30-9(26)6-8(12(17,18)19)27-11(13(20,21)22)28-10(6)29-30/h1-2H,26H2
InChIKeyUFSXYGBOFOYXKS-UHFFFAOYSA-N
XLogP6.35
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.18
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 90349382) is 2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-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(SC(F)(F)F)cc1Cl.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is UFSXYGBOFOYXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4Cl2F9N5S/c15-4-1-3(31-14(23,24)25)2-5(16)7(4)30-9(26)6-8(12(17,18)19)27-11(13(20,21)22)28-10(6)29-30/h1-2H,26H2.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 516.18 g/mol, XLogP of 6.35, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethylsulfanyl)phenyl]-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 90349382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).