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

C14H7Cl2F6N5S — CID 90344211

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCSc1nc(C(F)(F)F)nc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c12
InChIInChI=1S/C14H7Cl2F6N5S/c1-28-11-7-9(23)27(26-10(7)24-12(25-11)14(20,21)22)8-5(15)2-4(3-6(8)16)13(17,18)19/h2-3H,23H2,1H3
InChIKeyWLOBMTWVYKASDC-UHFFFAOYSA-N
MW462.21 g/mol
LogP5.46
Rot. Bonds2

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

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 90344211) has the molecular formula C14H7Cl2F6N5S and a molecular weight of 462.21 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID90344211
Molecular FormulaC14H7Cl2F6N5S
Molecular Weight462.21 g/mol
Exact Mass460.97
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCSc1nc(C(F)(F)F)nc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c12
InChIInChI=1S/C14H7Cl2F6N5S/c1-28-11-7-9(23)27(26-10(7)24-12(25-11)14(20,21)22)8-5(15)2-4(3-6(8)16)13(17,18)19/h2-3H,23H2,1H3
InChIKeyWLOBMTWVYKASDC-UHFFFAOYSA-N
XLogP5.46
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.21
LogP ≤ 55.46
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-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 90344211) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine is CSc1nc(C(F)(F)F)nc2nn(-c3c(Cl)cc(C(F)(F)F)cc3Cl)c(N)c12.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is WLOBMTWVYKASDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl2F6N5S/c1-28-11-7-9(23)27(26-10(7)24-12(25-11)14(20,21)22)8-5(15)2-4(3-6(8)16)13(17,18)19/h2-3H,23H2,1H3.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 462.21 g/mol, XLogP of 5.46, 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-(trifluoromethyl)phenyl]-4-methylsulfanyl-6-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 90344211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).