6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C16H12FN7S2 — CID 39967246

IUPAC6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C16H12FN7S2/c17-9-3-1-8(2-4-9)10-5-25-13-12(10)14(21-7-20-13)26-6-11-22-15(18)24-16(19)23-11/h1-5,7H,6H2,(H4,18,19,22,23,24)
InChIKeyAHKHFLHNRRHQGS-UHFFFAOYSA-N
MW385.45 g/mol
LogP3.14
Rot. Bonds4

About 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine

6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 39967246) has the molecular formula C16H12FN7S2 and a molecular weight of 385.45 g/mol. Its IUPAC name is 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID39967246
Molecular FormulaC16H12FN7S2
Molecular Weight385.45 g/mol
Exact Mass385.06
IUPAC Name6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESNc1nc(N)nc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)n1
InChIInChI=1S/C16H12FN7S2/c17-9-3-1-8(2-4-9)10-5-25-13-12(10)14(21-7-20-13)26-6-11-22-15(18)24-16(19)23-11/h1-5,7H,6H2,(H4,18,19,22,23,24)
InChIKeyAHKHFLHNRRHQGS-UHFFFAOYSA-N
XLogP3.14
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 39967246) is 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is Nc1nc(N)nc(CSc2ncnc3scc(-c4ccc(F)cc4)c23)n1.
What is the InChIKey of 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is AHKHFLHNRRHQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN7S2/c17-9-3-1-8(2-4-9)10-5-25-13-12(10)14(21-7-20-13)26-6-11-22-15(18)24-16(19)23-11/h1-5,7H,6H2,(H4,18,19,22,23,24).
What are the key properties of 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 385.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 39967246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).