6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine

C15H10ClF4N5S — CID 57445971

IUPAC6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine
SMILESCSc1nc(NCC(F)(F)F)c2nc(-c3ccc(F)c(Cl)c3)cnc2n1
InChIInChI=1S/C15H10ClF4N5S/c1-26-14-24-12-11(13(25-14)22-6-15(18,19)20)23-10(5-21-12)7-2-3-9(17)8(16)4-7/h2-5H,6H2,1H3,(H,21,22,24,25)
InChIKeyPUNGWAUCOUUXQS-UHFFFAOYSA-N
MW403.79 g/mol
LogP4.58
Rot. Bonds4

About 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine

6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine (PubChem CID 57445971) has the molecular formula C15H10ClF4N5S and a molecular weight of 403.79 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine
PubChem CID57445971
Molecular FormulaC15H10ClF4N5S
Molecular Weight403.79 g/mol
Exact Mass403.03
IUPAC Name6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine
SMILESCSc1nc(NCC(F)(F)F)c2nc(-c3ccc(F)c(Cl)c3)cnc2n1
InChIInChI=1S/C15H10ClF4N5S/c1-26-14-24-12-11(13(25-14)22-6-15(18,19)20)23-10(5-21-12)7-2-3-9(17)8(16)4-7/h2-5H,6H2,1H3,(H,21,22,24,25)
InChIKeyPUNGWAUCOUUXQS-UHFFFAOYSA-N
XLogP4.58
TPSA63.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine (CID 57445971) is 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine is CSc1nc(NCC(F)(F)F)c2nc(-c3ccc(F)c(Cl)c3)cnc2n1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine?
The InChIKey is PUNGWAUCOUUXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4N5S/c1-26-14-24-12-11(13(25-14)22-6-15(18,19)20)23-10(5-21-12)7-2-3-9(17)8(16)4-7/h2-5H,6H2,1H3,(H,21,22,24,25).
What are the key properties of 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine?
6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine has a molecular weight of 403.79 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-2-methylsulfanyl-N-(2,2,2-trifluoroethyl)pteridin-4-amine is sourced from PubChem (CID 57445971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).