7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol

C112H136Cl2F3N17O9 — CID 167646254

About 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol

7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol (PubChem CID 167646254) has the molecular formula C112H136Cl2F3N17O9 and a molecular weight of 1992.33 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol
• PubChem CID: 167646254
• Molecular Formula: C112H136Cl2F3N17O9
• Molecular Weight: 1992.33 g/mol
• Exact Mass: 1990.00
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol
• SMILES: CN1CCCC1COc1nc2c(c(N3CCCC[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(C5CCCCC5)c4CO3)c12.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2Cl)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C1
• InChI: InChI=1S/C30H34ClN5O2.C30H37N3O2.C26H32ClN5O2.C26H33F3N4O3/c1-32-16-20-7-5-14-36(17-20)29-24-19-37-27(23-11-3-8-21-9-4-12-25(31)28(21)23)15-26(24)33-30(34-29)38-18-22-10-6-13-35(22)2;1-20-9-6-12-21-13-7-15-24(28(20)21)27-17-26-25(19-34-27)29(22-10-4-3-5-11-22)32-30(31-26)35-18-23-14-8-16-33(23)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;1-32-11-6-8-18(32)15-36-25-30-22-13-23(19-9-2-3-10-21(19)26(27,28)29)35-16-20(22)24(31-25)33-12-5-4-7-17(33)14-34/h3-4,8-9,11-12,20,22,27H,5-7,10,13-19H2,2H3;6-7,9,12-13,15,22-23,27H,3-5,8,10-11,14,16-19H2,1-2H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3;2-3,9-10,17-18,23,34H,4-8,11-16H2,1H3/t20-,22+,27?;23-,27?;18-,19-,24?;17-,18?,23?/m0001/s1
• InChIKey: PXIAGHKRJFTBKK-WUIDWHRQSA-N
• XLogP: 20.67
• TPSA: 228.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1992.33
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol (CID 167646254) is 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol is CN1CCCC1COc1nc2c(c(N3CCCC[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(C5CCCCC5)c4CO3)c12.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2Cl)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C1.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol?

The InChIKey is PXIAGHKRJFTBKK-WUIDWHRQSA-N. The full InChI is InChI=1S/C30H34ClN5O2.C30H37N3O2.C26H32ClN5O2.C26H33F3N4O3/c1-32-16-20-7-5-14-36(17-20)29-24-19-37-27(23-11-3-8-21-9-4-12-25(31)28(21)23)15-26(24)33-30(34-29)38-18-22-10-6-13-35(22)2;1-20-9-6-12-21-13-7-15-24(28(20)21)27-17-26-25(19-34-27)29(22-10-4-3-5-11-22)32-30(31-26)35-18-23-14-8-16-33(23)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;1-32-11-6-8-18(32)15-36-25-30-22-13-23(19-9-2-3-10-21(19)26(27,28)29)35-16-20(22)24(31-25)33-12-5-4-7-17(33)14-34/h3-4,8-9,11-12,20,22,27H,5-7,10,13-19H2,2H3;6-7,9,12-13,15,22-23,27H,3-5,8,10-11,14,16-19H2,1-2H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3;2-3,9-10,17-18,23,34H,4-8,11-16H2,1H3/t20-,22+,27?;23-,27?;18-,19-,24?;17-,18?,23?/m0001/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol?

7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol has a molecular weight of 1992.33 g/mol, XLogP of 20.67, 23 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;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;4-cyclohexyl-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[(1-methylpyrrolidin-2-yl)methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 167646254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).