tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol

C128H167F3N18O19S4 — CID 167551392

About tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol

tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 167551392) has the molecular formula C128H167F3N18O19S4 and a molecular weight of 2447.11 g/mol. Its IUPAC name is tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol
• PubChem CID: 167551392
• Molecular Formula: C128H167F3N18O19S4
• Molecular Weight: 2447.11 g/mol
• Exact Mass: 2445.15
• IUPAC Name: tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol
• SMILES: CN1CCC[C@H]1CO.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)n1)COC(c1cccc3cccc(C)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(C)c13)C2.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CO3)c12
• InChI: InChI=1S/C34H45N5O4.C29H36N4O5S.C29H36N4O3S.C20H17F3N2O4S2.C10H20N2O2.C6H13NO/c1-22-10-7-11-24-12-8-14-26(30(22)24)29-18-28-27(21-41-29)31(36-32(35-28)42-20-25-13-9-15-37(25)6)39-17-16-38(19-23(39)2)33(40)43-34(3,4)5;1-18-9-7-10-20-11-8-12-21(25(18)20)24-15-23-22(17-37-24)26(31-27(30-23)39(6,35)36)33-14-13-32(16-19(33)2)28(34)38-29(3,4)5;1-18-9-7-10-20-11-8-12-21(25(18)20)24-15-23-22(17-35-24)26(31-27(30-23)37-6)33-14-13-32(16-19(33)2)28(34)36-29(3,4)5;1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-28-16)18(25-19(24-15)30-2)29-31(26,27)20(21,22)23;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-4-2-3-6(7)5-8/h7-8,10-12,14,23,25,29H,9,13,15-21H2,1-6H3;7-12,19,24H,13-17H2,1-6H3;7-12,19,24H,13-17H2,1-6H3;3-8,16H,9-10H2,1-2H3;8,11H,5-7H2,1-4H3;6,8H,2-5H2,1H3/t23-,25-,29?;2*19-,24?;;8-;6-/m000.00/s1
• InChIKey: CLGJFGPLQYAQQV-CWODJXQZSA-N
• XLogP: 22.18
• TPSA: 393.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2447.11
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The IUPAC name of tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 167551392) is tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol.

What is the SMILES notation for tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The canonical SMILES for tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol is CN1CCC[C@H]1CO.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3C)n1)COC(c1cccc3cccc(C)c13)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1cccc3cccc(C)c13)C2.C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(S(C)(=O)=O)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CO3)c12.

What is the InChIKey of tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The InChIKey is CLGJFGPLQYAQQV-CWODJXQZSA-N. The full InChI is InChI=1S/C34H45N5O4.C29H36N4O5S.C29H36N4O3S.C20H17F3N2O4S2.C10H20N2O2.C6H13NO/c1-22-10-7-11-24-12-8-14-26(30(22)24)29-18-28-27(21-41-29)31(36-32(35-28)42-20-25-13-9-15-37(25)6)39-17-16-38(19-23(39)2)33(40)43-34(3,4)5;1-18-9-7-10-20-11-8-12-21(25(18)20)24-15-23-22(17-37-24)26(31-27(30-23)39(6,35)36)33-14-13-32(16-19(33)2)28(34)38-29(3,4)5;1-18-9-7-10-20-11-8-12-21(25(18)20)24-15-23-22(17-35-24)26(31-27(30-23)37-6)33-14-13-32(16-19(33)2)28(34)36-29(3,4)5;1-11-5-3-6-12-7-4-8-13(17(11)12)16-9-15-14(10-28-16)18(25-19(24-15)30-2)29-31(26,27)20(21,22)23;1-8-7-12(6-5-11-8)9(13)14-10(2,3)4;1-7-4-2-3-6(7)5-8/h7-8,10-12,14,23,25,29H,9,13,15-21H2,1-6H3;7-12,19,24H,13-17H2,1-6H3;7-12,19,24H,13-17H2,1-6H3;3-8,16H,9-10H2,1-2H3;8,11H,5-7H2,1-4H3;6,8H,2-5H2,1H3/t23-,25-,29?;2*19-,24?;;8-;6-/m000.00/s1.

What are the key properties of tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol?

tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 2447.11 g/mol, XLogP of 22.18, 16 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methyl-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3S)-3-methylpiperazine-1-carboxylate;[7-(8-methylnaphthalen-1-yl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 167551392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).