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

C127H150Cl4FIN22O17S2Si — CID 167588030

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

benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 167588030) has the molecular formula C127H150Cl4FIN22O17S2Si and a molecular weight of 2636.67 g/mol. Its IUPAC name is benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol
• PubChem CID: 167588030
• Molecular Formula: C127H150Cl4FIN22O17S2Si
• Molecular Weight: 2636.67 g/mol
• Exact Mass: 2632.85
• IUPAC Name: benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol
• SMILES: C=C(F)C(=O)O.CN1CCC[C@H]1CO.C[Si](C)(C)I.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2Cl)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2Cl)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2Cl)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2Cl)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H37ClN6O4.C28H28ClN5O5S.C28H28ClN5O3S.C26H32ClN5O2.C6H13NO.C3H3FO2.C3H9ISi/c1-35-18-25-19-39(15-16-40(25)33(41)44-20-23-9-4-3-5-10-23)31-27-22-42-30(26-12-6-7-13-28(26)34)17-29(27)36-32(37-31)43-21-24-11-8-14-38(24)2;1-30-15-20-16-33(12-13-34(20)28(35)39-17-19-8-4-3-5-9-19)26-22-18-38-25(21-10-6-7-11-23(21)29)14-24(22)31-27(32-26)40(2,36)37;1-30-15-20-16-33(12-13-34(20)28(35)37-17-19-8-4-3-5-9-19)26-22-18-36-25(21-10-6-7-11-23(21)29)14-24(22)31-27(32-26)38-2;1-28-14-18-7-5-12-32(15-18)25-21-17-33-24(20-9-3-4-10-22(20)27)13-23(21)29-26(30-25)34-16-19-8-6-11-31(19)2;1-7-4-2-3-6(7)5-8;1-2(4)3(5)6;1-5(2,3)4/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);1-3H3/t24-,25-,30?;2*20-,25?;18-,19-,24?;6-;;/m00000../s1
• InChIKey: IBABSFJKRQVCNV-MYIJUNBESA-N
• XLogP: 22.11
• TPSA: 378.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2636.67
LogP ≤ 5	22.11
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol (CID 167588030) is benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol.

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

The canonical SMILES for benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol is C=C(F)C(=O)O.CN1CCC[C@H]1CO.C[Si](C)(C)I.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2Cl)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2Cl)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2ccccc2Cl)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(SC)nc3c2COC(c2ccccc2Cl)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol?

The InChIKey is IBABSFJKRQVCNV-MYIJUNBESA-N. The full InChI is InChI=1S/C33H37ClN6O4.C28H28ClN5O5S.C28H28ClN5O3S.C26H32ClN5O2.C6H13NO.C3H3FO2.C3H9ISi/c1-35-18-25-19-39(15-16-40(25)33(41)44-20-23-9-4-3-5-10-23)31-27-22-42-30(26-12-6-7-13-28(26)34)17-29(27)36-32(37-31)43-21-24-11-8-14-38(24)2;1-30-15-20-16-33(12-13-34(20)28(35)39-17-19-8-4-3-5-9-19)26-22-18-38-25(21-10-6-7-11-23(21)29)14-24(22)31-27(32-26)40(2,36)37;1-30-15-20-16-33(12-13-34(20)28(35)37-17-19-8-4-3-5-9-19)26-22-18-36-25(21-10-6-7-11-23(21)29)14-24(22)31-27(32-26)38-2;1-28-14-18-7-5-12-32(15-18)25-21-17-33-24(20-9-3-4-10-22(20)27)13-23(21)29-26(30-25)34-16-19-8-6-11-31(19)2;1-7-4-2-3-6(7)5-8;1-2(4)3(5)6;1-5(2,3)4/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);1-3H3/t24-,25-,30?;2*20-,25?;18-,19-,24?;6-;;/m00000../s1.

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

benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 2636.67 g/mol, XLogP of 22.11, 28 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[7-(2-chlorophenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfanyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[7-(2-chlorophenyl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;7-(2-chlorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-fluoroprop-2-enoic acid;iodo(trimethyl)silane;[(2S)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 167588030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).