6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

C17H16FN9S — CID 27238315

IUPAC6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)n2nc(SCc3nc(N)nc(Nc4ccc(F)cc4)n3)nc2n1
InChIInChI=1S/C17H16FN9S/c1-9-7-10(2)27-16(20-9)25-17(26-27)28-8-13-22-14(19)24-15(23-13)21-12-5-3-11(18)4-6-12/h3-7H,8H2,1-2H3,(H3,19,21,22,23,24)
InChIKeyQPIHHLWJRMWDDE-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.68
Rot. Bonds5

About 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine

6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 27238315) has the molecular formula C17H16FN9S and a molecular weight of 397.44 g/mol. Its IUPAC name is 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID27238315
Molecular FormulaC17H16FN9S
Molecular Weight397.44 g/mol
Exact Mass397.12
IUPAC Name6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)n2nc(SCc3nc(N)nc(Nc4ccc(F)cc4)n3)nc2n1
InChIInChI=1S/C17H16FN9S/c1-9-7-10(2)27-16(20-9)25-17(26-27)28-8-13-22-14(19)24-15(23-13)21-12-5-3-11(18)4-6-12/h3-7H,8H2,1-2H3,(H3,19,21,22,23,24)
InChIKeyQPIHHLWJRMWDDE-UHFFFAOYSA-N
XLogP2.68
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine (CID 27238315) is 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is Cc1cc(C)n2nc(SCc3nc(N)nc(Nc4ccc(F)cc4)n3)nc2n1.
What is the InChIKey of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is QPIHHLWJRMWDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN9S/c1-9-7-10(2)27-16(20-9)25-17(26-27)28-8-13-22-14(19)24-15(23-13)21-12-5-3-11(18)4-6-12/h3-7H,8H2,1-2H3,(H3,19,21,22,23,24).
What are the key properties of 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine?
6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 397.44 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 27238315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).