2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

C21H22FN7OS2 — CID 24558452

IUPAC2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)nc(N)c2c1C
InChIInChI=1S/C21H22FN7OS2/c1-12-13(2)32-19-17(12)18(23)24-16(25-19)11-31-21-27-26-20(28-6-8-30-9-7-28)29(21)15-5-3-4-14(22)10-15/h3-5,10H,6-9,11H2,1-2H3,(H2,23,24,25)
InChIKeyCFCGGPSAPVPKAI-UHFFFAOYSA-N
MW471.59 g/mol
LogP3.74
Rot. Bonds5

About 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine

2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 24558452) has the molecular formula C21H22FN7OS2 and a molecular weight of 471.59 g/mol. Its IUPAC name is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
PubChem CID24558452
Molecular FormulaC21H22FN7OS2
Molecular Weight471.59 g/mol
Exact Mass471.13
IUPAC Name2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)nc(N)c2c1C
InChIInChI=1S/C21H22FN7OS2/c1-12-13(2)32-19-17(12)18(23)24-16(25-19)11-31-21-27-26-20(28-6-8-30-9-7-28)29(21)15-5-3-4-14(22)10-15/h3-5,10H,6-9,11H2,1-2H3,(H2,23,24,25)
InChIKeyCFCGGPSAPVPKAI-UHFFFAOYSA-N
XLogP3.74
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine (CID 24558452) is 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CSc3nnc(N4CCOCC4)n3-c3cccc(F)c3)nc(N)c2c1C.
What is the InChIKey of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is CFCGGPSAPVPKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7OS2/c1-12-13(2)32-19-17(12)18(23)24-16(25-19)11-31-21-27-26-20(28-6-8-30-9-7-28)29(21)15-5-3-4-14(22)10-15/h3-5,10H,6-9,11H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine?
2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 471.59 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-fluorophenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 24558452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).