methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate

C18H13F3N6O2S2 — CID 59646485

About methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate

methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate (PubChem CID 59646485) has the molecular formula C18H13F3N6O2S2 and a molecular weight of 466.47 g/mol. Its IUPAC name is methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate
• PubChem CID: 59646485
• Molecular Formula: C18H13F3N6O2S2
• Molecular Weight: 466.47 g/mol
• Exact Mass: 466.05
• IUPAC Name: methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate
• SMILES: COC(=O)c1scc(C)c1Nc1nc2c(Nc3ccc(C(F)(F)F)nc3)ncnc2s1
• InChI: InChI=1S/C18H13F3N6O2S2/c1-8-6-30-13(16(28)29-2)11(8)26-17-27-12-14(23-7-24-15(12)31-17)25-9-3-4-10(22-5-9)18(19,20)21/h3-7H,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: KMTCNSKAWVSLNS-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 101.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

The IUPAC name of methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate (CID 59646485) is methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate.

What is the SMILES notation for methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

The canonical SMILES for methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate is COC(=O)c1scc(C)c1Nc1nc2c(Nc3ccc(C(F)(F)F)nc3)ncnc2s1.

What is the InChIKey of methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

The InChIKey is KMTCNSKAWVSLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2S2/c1-8-6-30-13(16(28)29-2)11(8)26-17-27-12-14(23-7-24-15(12)31-17)25-9-3-4-10(22-5-9)18(19,20)21/h3-7H,1-2H3,(H,26,27)(H,23,24,25).

What are the key properties of methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate?

methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate has a molecular weight of 466.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-methyl-3-[[7-[[6-(trifluoromethyl)-3-pyridinyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 59646485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).