benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

C117H107Cl2F6N17O12S6 — CID 167661325

About benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine

benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 167661325) has the molecular formula C117H107Cl2F6N17O12S6 and a molecular weight of 2320.55 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 167661325
• Molecular Formula: C117H107Cl2F6N17O12S6
• Molecular Weight: 2320.55 g/mol
• Exact Mass: 2317.59
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: CSc1nc(C)c2c(n1)CC(c1cncc3ccccc13)OC2.CSc1nc(C)c2c(n1)C[C@@H](c1cccc3cccc(Cl)c13)OC2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CO[C@H](c1cccc3cccc(Cl)c13)C2.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H31N5O3S.C29H28F3N5O3S.C19H14ClF3N2O4S2.C19H17ClN2OS.C18H17N3OS/c1-33-18-24-19-36(15-16-37(24)32(38)40-20-22-9-4-3-5-10-22)30-27-21-39-29(17-28(27)34-31(35-30)41-2)26-14-8-12-23-11-6-7-13-25(23)26;1-33-15-20-16-36(12-13-37(20)28(38)40-17-19-8-4-3-5-9-19)26-22-18-39-25(14-24(22)34-27(35-26)41-2)21-10-6-7-11-23(21)29(30,31)32;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;1-11-14-10-23-17(9-16(14)22-19(21-11)24-2)13-7-3-5-12-6-4-8-15(20)18(12)13;1-11-15-10-22-17(7-16(15)21-18(20-11)23-2)14-9-19-8-12-5-3-4-6-13(12)14/h3-14,24,29H,15-21H2,2H3;3-11,20,25H,12-18H2,2H3;2-7,15H,8-9H2,1H3;3-8,17H,9-10H2,1-2H3;3-6,8-9,17H,7,10H2,1-2H3/t24-,29?;20-,25?;15-;17-;/m0000./s1
• InChIKey: RZPXJLKDENIOSO-RFTRALJASA-N
• XLogP: 25.73
• TPSA: 305.59 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2320.55
LogP ≤ 5	25.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 167661325) is benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is CSc1nc(C)c2c(n1)CC(c1cncc3ccccc13)OC2.CSc1nc(C)c2c(n1)C[C@@H](c1cccc3cccc(Cl)c13)OC2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)CO[C@H](c1cccc3cccc(Cl)c13)C2.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The InChIKey is RZPXJLKDENIOSO-RFTRALJASA-N. The full InChI is InChI=1S/C32H31N5O3S.C29H28F3N5O3S.C19H14ClF3N2O4S2.C19H17ClN2OS.C18H17N3OS/c1-33-18-24-19-36(15-16-37(24)32(38)40-20-22-9-4-3-5-10-22)30-27-21-39-29(17-28(27)34-31(35-30)41-2)26-14-8-12-23-11-6-7-13-25(23)26;1-33-15-20-16-36(12-13-37(20)28(38)40-17-19-8-4-3-5-9-19)26-22-18-39-25(14-24(22)34-27(35-26)41-2)21-10-6-7-11-23(21)29(30,31)32;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;1-11-14-10-23-17(9-16(14)22-19(21-11)24-2)13-7-3-5-12-6-4-8-15(20)18(12)13;1-11-15-10-22-17(7-16(15)21-18(20-11)23-2)14-9-19-8-12-5-3-4-6-13(12)14/h3-14,24,29H,15-21H2,2H3;3-11,20,25H,12-18H2,2H3;2-7,15H,8-9H2,1H3;3-8,17H,9-10H2,1-2H3;3-6,8-9,17H,7,10H2,1-2H3/t24-,29?;20-,25?;15-;17-;/m0000./s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 2320.55 g/mol, XLogP of 25.73, 20 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-(2-methylsulfanyl-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;(7S)-7-(8-chloronaphthalen-1-yl)-4-methyl-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-isoquinolin-4-yl-4-methyl-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 167661325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).