4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

C104H83Cl5F13N13O18S10 — CID 167600873

About 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate

4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 167600873) has the molecular formula C104H83Cl5F13N13O18S10 and a molecular weight of 2547.79 g/mol. Its IUPAC name is 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• PubChem CID: 167600873
• Molecular Formula: C104H83Cl5F13N13O18S10
• Molecular Weight: 2547.79 g/mol
• Exact Mass: 2543.14
• IUPAC Name: 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• SMILES: CSc1nc(Cl)c2c(n1)CC(c1cccc3cccc(C)c13)OC2.CSc1nc(Cl)c2c(n1)CC(c1cncc3ccccc13)OC2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(Cl)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1Cl)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1F)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CO[C@H](c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/2C19H14ClF3N2O4S2.C19H17ClN2OS.C17H14ClN3OS.C15H12ClF3N2O4S2.C15H12F4N2O4S2/c2*1-30-18-24-14-8-15(11-6-2-4-10-5-3-7-13(20)16(10)11)28-9-12(14)17(25-18)29-31(26,27)19(21,22)23;1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-23-16)18(20)22-19(21-15)24-2;1-23-17-20-14-6-15(22-9-13(14)16(18)21-17)12-8-19-7-10-4-2-3-5-11(10)12;2*1-26-14-20-11-6-12(8-4-2-3-5-10(8)16)24-7-9(11)13(21-14)25-27(22,23)15(17,18)19/h2*2-7,15H,8-9H2,1H3;3-8,16H,9-10H2,1-2H3;2-5,7-8,15H,6,9H2,1H3;2*2-5,12H,6-7H2,1H3/t15-;;;;;/m0...../s1
• InChIKey: JSICUSLRUFMLKO-UQGQBRTCSA-N
• XLogP: 26.71
• TPSA: 396.43 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 20
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2547.79
LogP ≤ 5	26.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The IUPAC name of 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (CID 167600873) is 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

What is the SMILES notation for 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The canonical SMILES for 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is CSc1nc(Cl)c2c(n1)CC(c1cccc3cccc(C)c13)OC2.CSc1nc(Cl)c2c(n1)CC(c1cncc3ccccc13)OC2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(Cl)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1Cl)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1F)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CO[C@H](c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The InChIKey is JSICUSLRUFMLKO-UQGQBRTCSA-N. The full InChI is InChI=1S/2C19H14ClF3N2O4S2.C19H17ClN2OS.C17H14ClN3OS.C15H12ClF3N2O4S2.C15H12F4N2O4S2/c2*1-30-18-24-14-8-15(11-6-2-4-10-5-3-7-13(20)16(10)11)28-9-12(14)17(25-18)29-31(26,27)19(21,22)23;1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-23-16)18(20)22-19(21-15)24-2;1-23-17-20-14-6-15(22-9-13(14)16(18)21-17)12-8-19-7-10-4-2-3-5-11(10)12;2*1-26-14-20-11-6-12(8-4-2-3-5-10(8)16)24-7-9(11)13(21-14)25-27(22,23)15(17,18)19/h2*2-7,15H,8-9H2,1H3;3-8,16H,9-10H2,1-2H3;2-5,7-8,15H,6,9H2,1H3;2*2-5,12H,6-7H2,1H3/t15-;;;;;/m0...../s1.

What are the key properties of 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 2547.79 g/mol, XLogP of 26.71, 20 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-7-isoquinolin-4-yl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(7S)-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[7-(2-fluorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 167600873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).