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

C115H101Cl4F6N17O12S6 — CID 167621367

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

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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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 (PubChem CID 167621367) has the molecular formula C115H101Cl4F6N17O12S6 and a molecular weight of 2361.38 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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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.

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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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
• PubChem CID: 167621367
• Molecular Formula: C115H101Cl4F6N17O12S6
• Molecular Weight: 2361.38 g/mol
• Exact Mass: 2357.48
• 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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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
• SMILES: CSc1nc(Cl)c2c(n1)CC(c1cncc3ccccc13)OC2.CSc1nc(Cl)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.C18H14Cl2N2OS.C17H14ClN3OS/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;1-24-18-21-14-8-15(23-9-12(14)17(20)22-18)11-6-2-4-10-5-3-7-13(19)16(10)11;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/h3-14,24,29H,15-21H2,2H3;3-11,20,25H,12-18H2,2H3;2-7,15H,8-9H2,1H3;2-7,15H,8-9H2,1H3;2-5,7-8,15H,6,9H2,1H3/t24-,29?;20-,25?;2*15-;/m0000./s1
• InChIKey: MMHBMYJDCUQZRL-SUAIJEDKSA-N
• XLogP: 26.42
• 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	2361.38
LogP ≤ 5	26.42
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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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?

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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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 (CID 167621367) 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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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.

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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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?

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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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 is CSc1nc(Cl)c2c(n1)CC(c1cncc3ccccc13)OC2.CSc1nc(Cl)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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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?

The InChIKey is MMHBMYJDCUQZRL-SUAIJEDKSA-N. The full InChI is InChI=1S/C32H31N5O3S.C29H28F3N5O3S.C19H14ClF3N2O4S2.C18H14Cl2N2OS.C17H14ClN3OS/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;1-24-18-21-14-8-15(23-9-12(14)17(20)22-18)11-6-2-4-10-5-3-7-13(19)16(10)11;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/h3-14,24,29H,15-21H2,2H3;3-11,20,25H,12-18H2,2H3;2-7,15H,8-9H2,1H3;2-7,15H,8-9H2,1H3;2-5,7-8,15H,6,9H2,1H3/t24-,29?;20-,25?;2*15-;/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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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?

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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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 has a molecular weight of 2361.38 g/mol, XLogP of 26.42, 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)-4-chloro-7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-chloro-7-isoquinolin-4-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 is sourced from PubChem (CID 167621367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).