benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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

C143H168ClF2N23O16 — CID 167692040

About benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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

benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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 (PubChem CID 167692040) has the molecular formula C143H168ClF2N23O16 and a molecular weight of 2538.51 g/mol. Its IUPAC name is benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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.

Molecular Properties

• Compound Name: benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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
• PubChem CID: 167692040
• Molecular Formula: C143H168ClF2N23O16
• Molecular Weight: 2538.51 g/mol
• Exact Mass: 2536.27
• IUPAC Name: benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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
• SMILES: Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CO3)c12.[C-]#[N+]C[C@H]1CN(c2nc(OC(C)CN(C)C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C38H40F2N6O4.C37H42N6O4.C34H41ClN6O4.C34H45N5O4/c1-25-9-7-12-27-13-8-14-30(34(25)27)33-17-32-31(23-48-33)35(43-36(42-32)49-22-28-18-38(39,40)24-44(28)3)45-15-16-46(29(20-45)19-41-2)37(47)50-21-26-10-5-4-6-11-26;1-25-11-9-14-28-15-10-16-30(34(25)28)33-19-32-31(24-45-33)35(40-36(39-32)47-26(2)21-41(4)5)42-17-18-43(29(22-42)20-38-3)37(44)46-23-27-12-7-6-8-13-27;1-34(2,3)45-33(42)41-16-15-40(19-24(41)18-36-4)31-26-21-43-29(25-12-6-9-22-10-7-13-27(35)30(22)25)17-28(26)37-32(38-31)44-20-23-11-8-14-39(23)5;1-22-10-7-11-24-12-8-14-26(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/h4-14,28-29,33H,15-24H2,1,3H3;6-16,26,29,33H,17-24H2,1-2,4-5H3;6-7,9-10,12-13,23-24,29H,8,11,14-21H2,1-3,5H3;7-8,10-12,14,23,25,29H,9,13,15-21H2,1-6H3/t28-,29-,33?;26?,29-,33?;23-,24-,29?;23-,25-,29?/m0000/s1
• InChIKey: XCBUFNFMUMFCMP-ZMNPXRBWSA-N
• XLogP: 23.63
• TPSA: 334.12 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 28
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2538.51
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	0
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'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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?

The IUPAC name of benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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 (CID 167692040) is benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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.

What is the SMILES notation for benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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?

The canonical SMILES for benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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 is Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OC(C)(C)C)C[C@@H]5C)c4CO3)c12.[C-]#[N+]C[C@H]1CN(c2nc(OC(C)CN(C)C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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?

The InChIKey is XCBUFNFMUMFCMP-ZMNPXRBWSA-N. The full InChI is InChI=1S/C38H40F2N6O4.C37H42N6O4.C34H41ClN6O4.C34H45N5O4/c1-25-9-7-12-27-13-8-14-30(34(25)27)33-17-32-31(23-48-33)35(43-36(42-32)49-22-28-18-38(39,40)24-44(28)3)45-15-16-46(29(20-45)19-41-2)37(47)50-21-26-10-5-4-6-11-26;1-25-11-9-14-28-15-10-16-30(34(25)28)33-19-32-31(24-45-33)35(40-36(39-32)47-26(2)21-41(4)5)42-17-18-43(29(22-42)20-38-3)37(44)46-23-27-12-7-6-8-13-27;1-34(2,3)45-33(42)41-16-15-40(19-24(41)18-36-4)31-26-21-43-29(25-12-6-9-22-10-7-13-27(35)30(22)25)17-28(26)37-32(38-31)44-20-23-11-8-14-39(23)5;1-22-10-7-11-24-12-8-14-26(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/h4-14,28-29,33H,15-24H2,1,3H3;6-16,26,29,33H,17-24H2,1-2,4-5H3;6-7,9-10,12-13,23-24,29H,8,11,14-21H2,1-3,5H3;7-8,10-12,14,23,25,29H,9,13,15-21H2,1-6H3/t28-,29-,33?;26?,29-,33?;23-,24-,29?;23-,25-,29?/m0000/s1.

What are the key properties of benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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?

benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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 has a molecular weight of 2538.51 g/mol, XLogP of 23.63, 28 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-4-[2-[1-(dimethylamino)propan-2-yloxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;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 is sourced from PubChem (CID 167692040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).