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

C112H147F15N18O23S4 — CID 167645186

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

tert-butyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (PubChem CID 167645186) has the molecular formula C112H147F15N18O23S4 and a molecular weight of 2526.75 g/mol. Its IUPAC name is tert-butyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• PubChem CID: 167645186
• Molecular Formula: C112H147F15N18O23S4
• Molecular Weight: 2526.75 g/mol
• Exact Mass: 2524.95
• IUPAC Name: tert-butyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)[C@@H](CO)C1.CC(C)(C)OC(=O)N1CCN[C@@H](CO)C1.CN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1C(F)(F)F)C2
• InChI: InChI=1S/C30H40F3N5O5.C25H31F3N4O6S.C25H31F3N4O4S.C16H12F6N2O4S2.C10H20N2O3.C6H13NO/c1-29(2,3)43-28(40)37-12-13-38(20(15-37)16-39)26-22-18-41-25(21-9-5-6-10-23(21)30(31,32)33)14-24(22)34-27(35-26)42-17-19-8-7-11-36(19)4;1-24(2,3)38-23(34)31-9-10-32(15(12-31)13-33)21-17-14-37-20(11-19(17)29-22(30-21)39(4,35)36)16-7-5-6-8-18(16)25(26,27)28;1-24(2,3)36-23(34)31-9-10-32(15(12-31)13-33)21-17-14-35-20(11-19(17)29-22(30-21)37-4)16-7-5-6-8-18(16)25(26,27)28;1-29-14-23-11-6-12(8-4-2-3-5-10(8)15(17,18)19)27-7-9(11)13(24-14)28-30(25,26)16(20,21)22;1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13;1-7-4-2-3-6(7)5-8/h5-6,9-10,19-20,25,39H,7-8,11-18H2,1-4H3;5-8,15,20,33H,9-14H2,1-4H3;5-8,15,20,33H,9-14H2,1-4H3;2-5,12H,6-7H2,1H3;8,11,13H,4-7H2,1-3H3;6,8H,2-5H2,1H3/t19-,20+,25?;2*15-,20?;;8-;6-/m011.10/s1
• InChIKey: PTMRXBDQGGUNLG-WTBBLVMESA-N
• XLogP: 16.30
• TPSA: 474.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2526.75
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

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 (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate?

The IUPAC name of tert-butyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate (CID 167645186) is tert-butyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate.

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

The canonical SMILES for tert-butyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is CC(C)(C)OC(=O)N1CCN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)[C@@H](CO)C1.CC(C)(C)OC(=O)N1CCN[C@@H](CO)C1.CN1CCC[C@H]1CO.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.CSc1nc2c(c(N3CCN(C(=O)OC(C)(C)C)C[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.CSc1nc2c(c(OS(=O)(=O)C(F)(F)F)n1)COC(c1ccccc1C(F)(F)F)C2.

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

The InChIKey is PTMRXBDQGGUNLG-WTBBLVMESA-N. The full InChI is InChI=1S/C30H40F3N5O5.C25H31F3N4O6S.C25H31F3N4O4S.C16H12F6N2O4S2.C10H20N2O3.C6H13NO/c1-29(2,3)43-28(40)37-12-13-38(20(15-37)16-39)26-22-18-41-25(21-9-5-6-10-23(21)30(31,32)33)14-24(22)34-27(35-26)42-17-19-8-7-11-36(19)4;1-24(2,3)38-23(34)31-9-10-32(15(12-31)13-33)21-17-14-37-20(11-19(17)29-22(30-21)39(4,35)36)16-7-5-6-8-18(16)25(26,27)28;1-24(2,3)36-23(34)31-9-10-32(15(12-31)13-33)21-17-14-35-20(11-19(17)29-22(30-21)37-4)16-7-5-6-8-18(16)25(26,27)28;1-29-14-23-11-6-12(8-4-2-3-5-10(8)15(17,18)19)27-7-9(11)13(24-14)28-30(25,26)16(20,21)22;1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13;1-7-4-2-3-6(7)5-8/h5-6,9-10,19-20,25,39H,7-8,11-18H2,1-4H3;5-8,15,20,33H,9-14H2,1-4H3;5-8,15,20,33H,9-14H2,1-4H3;2-5,12H,6-7H2,1H3;8,11,13H,4-7H2,1-3H3;6,8H,2-5H2,1H3/t19-,20+,25?;2*15-,20?;;8-;6-/m011.10/s1.

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

tert-butyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate has a molecular weight of 2526.75 g/mol, XLogP of 16.30, 20 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-(hydroxymethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;tert-butyl (3R)-3-(hydroxymethyl)piperazine-1-carboxylate;[(2S)-1-methylpyrrolidin-2-yl]methanol;[2-methylsulfanyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 167645186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).