tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile

C115H128Cl4F3N19O14S5 — CID 165024217

About tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile (PubChem CID 165024217) has the molecular formula C115H128Cl4F3N19O14S5 and a molecular weight of 2359.55 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile
• PubChem CID: 165024217
• Molecular Formula: C115H128Cl4F3N19O14S5
• Molecular Weight: 2359.55 g/mol
• Exact Mass: 2355.72
• IUPAC Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.CN1CCC[C@H]1CO.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(Cl)c13)C2.N#CC[C@@H]1CCCNC1.[C-]#[N+]C[C@@H]1CCCN(c2nc(SC)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H32ClN5O5S.C29H32ClN5O3S.C25H25ClN4OS.C19H14ClF3N2O4S2.C7H12N2.C6H13NO/c1-29(2,3)40-28(36)35-14-13-34(16-19(35)11-12-31)26-21-17-39-24(15-23(21)32-27(33-26)41(4,37)38)20-9-5-7-18-8-6-10-22(30)25(18)20;1-29(2,3)38-28(36)35-13-12-34(16-19(35)15-31-4)26-21-17-37-24(14-23(21)32-27(33-26)39-5)20-10-6-8-18-9-7-11-22(30)25(18)20;1-27-13-16-6-5-11-30(14-16)24-19-15-31-22(12-21(19)28-25(29-24)32-2)18-9-3-7-17-8-4-10-20(26)23(17)18;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;8-4-3-7-2-1-5-9-6-7;1-7-4-2-3-6(7)5-8/h5-10,19,24H,11,13-17H2,1-4H3;6-11,19,24H,12-17H2,1-3,5H3;3-4,7-10,16,22H,5-6,11-15H2,2H3;2-7,15H,8-9H2,1H3;7,9H,1-3,5-6H2;6,8H,2-5H2,1H3/t2*19-,24?;16-,22?;;7-;6-/m000.00/s1
• InChIKey: LPZQIAGNYKQMTE-VOZUDVKFSA-N
• XLogP: 22.98
• TPSA: 378.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 18
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2359.55
LogP ≤ 5	22.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

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 tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile?

The IUPAC name of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile (CID 165024217) is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile.

What is the SMILES notation for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile?

The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile is CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.CN1CCC[C@H]1CO.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(Cl)c13)C2.N#CC[C@@H]1CCCNC1.[C-]#[N+]C[C@@H]1CCCN(c2nc(SC)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile?

The InChIKey is LPZQIAGNYKQMTE-VOZUDVKFSA-N. The full InChI is InChI=1S/C29H32ClN5O5S.C29H32ClN5O3S.C25H25ClN4OS.C19H14ClF3N2O4S2.C7H12N2.C6H13NO/c1-29(2,3)40-28(36)35-14-13-34(16-19(35)11-12-31)26-21-17-39-24(15-23(21)32-27(33-26)41(4,37)38)20-9-5-7-18-8-6-10-22(30)25(18)20;1-29(2,3)38-28(36)35-13-12-34(16-19(35)15-31-4)26-21-17-37-24(14-23(21)32-27(33-26)39-5)20-10-6-8-18-9-7-11-22(30)25(18)20;1-27-13-16-6-5-11-30(14-16)24-19-15-31-22(12-21(19)28-25(29-24)32-2)18-9-3-7-17-8-4-10-20(26)23(17)18;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;8-4-3-7-2-1-5-9-6-7;1-7-4-2-3-6(7)5-8/h5-10,19,24H,11,13-17H2,1-4H3;6-11,19,24H,12-17H2,1-3,5H3;3-4,7-10,16,22H,5-6,11-15H2,2H3;2-7,15H,8-9H2,1H3;7,9H,1-3,5-6H2;6,8H,2-5H2,1H3/t2*19-,24?;16-,22?;;7-;6-/m000.00/s1.

What are the key properties of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile?

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile has a molecular weight of 2359.55 g/mol, XLogP of 22.98, 18 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[7-(8-chloronaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol;2-[(3S)-piperidin-3-yl]acetonitrile is sourced from PubChem (CID 165024217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).