benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol

C128H141F13N22O17S2 — CID 167589032

About benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 167589032) has the molecular formula C128H141F13N22O17S2 and a molecular weight of 2570.78 g/mol. Its IUPAC name is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol
• PubChem CID: 167589032
• Molecular Formula: C128H141F13N22O17S2
• Molecular Weight: 2570.78 g/mol
• Exact Mass: 2569.01
• IUPAC Name: benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol
• SMILES: C=C(F)C(=O)O.CN1CCC[C@@H]1CO.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C34H37F3N6O4.C29H28F3N5O5S.C29H28F3N5O3S.C27H32F3N5O2.C6H13NO.C3H3FO2/c1-38-18-25-19-42(15-16-43(25)33(44)47-20-23-9-4-3-5-10-23)31-27-22-45-30(26-12-6-7-13-28(26)34(35,36)37)17-29(27)39-32(40-31)46-21-24-11-8-14-41(24)2;1-33-15-20-16-36(12-13-37(20)28(38)42-17-19-8-4-3-5-9-19)26-22-18-41-25(14-24(22)34-27(35-26)43(2,39)40)21-10-6-7-11-23(21)29(30,31)32;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;1-31-14-18-7-5-12-35(15-18)25-21-17-36-24(20-9-3-4-10-22(20)27(28,29)30)13-23(21)32-26(33-25)37-16-19-8-6-11-34(19)2;1-7-4-2-3-6(7)5-8;1-2(4)3(5)6/h3-7,9-10,12-13,24-25,30H,8,11,14-22H2,2H3;3-11,20,25H,12-18H2,2H3;3-11,20,25H,12-18H2,2H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3;6,8H,2-5H2,1H3;1H2,(H,5,6)/t24-,25+,30?;2*20-,25?;18-,19+,24?;6-;/m10001./s1
• InChIKey: IEMNENSFIUVLGK-DCXBCZQZSA-N
• XLogP: 21.31
• TPSA: 378.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2570.78
LogP ≤ 5	21.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol?

The IUPAC name of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol (CID 167589032) is benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol.

What is the SMILES notation for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol?

The canonical SMILES for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol is C=C(F)C(=O)O.CN1CCC[C@@H]1CO.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2C(F)(F)F)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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol?

The InChIKey is IEMNENSFIUVLGK-DCXBCZQZSA-N. The full InChI is InChI=1S/C34H37F3N6O4.C29H28F3N5O5S.C29H28F3N5O3S.C27H32F3N5O2.C6H13NO.C3H3FO2/c1-38-18-25-19-42(15-16-43(25)33(44)47-20-23-9-4-3-5-10-23)31-27-22-45-30(26-12-6-7-13-28(26)34(35,36)37)17-29(27)39-32(40-31)46-21-24-11-8-14-41(24)2;1-33-15-20-16-36(12-13-37(20)28(38)42-17-19-8-4-3-5-9-19)26-22-18-41-25(14-24(22)34-27(35-26)43(2,39)40)21-10-6-7-11-23(21)29(30,31)32;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;1-31-14-18-7-5-12-35(15-18)25-21-17-36-24(20-9-3-4-10-22(20)27(28,29)30)13-23(21)32-26(33-25)37-16-19-8-6-11-34(19)2;1-7-4-2-3-6(7)5-8;1-2(4)3(5)6/h3-7,9-10,12-13,24-25,30H,8,11,14-22H2,2H3;3-11,20,25H,12-18H2,2H3;3-11,20,25H,12-18H2,2H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3;6,8H,2-5H2,1H3;1H2,(H,5,6)/t24-,25+,30?;2*20-,25?;18-,19+,24?;6-;/m10001./s1.

What are the key properties of benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol?

benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 2570.78 g/mol, XLogP of 21.31, 28 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-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;benzyl (2R)-2-(isocyanomethyl)-4-[2-methylsulfonyl-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-fluoroprop-2-enoic acid;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 167589032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).