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

C83H100ClF4N13O7 — CID 167654791

About 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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 167654791) has the molecular formula C83H100ClF4N13O7 and a molecular weight of 1503.24 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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: 167654791
• Molecular Formula: C83H100ClF4N13O7
• Molecular Weight: 1503.24 g/mol
• Exact Mass: 1501.75
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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: CN1CCC[C@H]1COc1nc2c(c(N3CCCC[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.[C-]#[N+]C[C@@H]1CCCC(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2F)C3)C1
• InChI: InChI=1S/C31H35ClN4O2.C26H33F3N4O3.C26H32FN5O2/c1-33-17-20-7-3-10-22(15-20)30-25-19-37-28(24-12-4-8-21-9-5-13-26(32)29(21)24)16-27(25)34-31(35-30)38-18-23-11-6-14-36(23)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;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/h4-5,8-9,12-13,20,22-23,28H,3,6-7,10-11,14-19H2,2H3;2-3,9-10,17-18,23,34H,4-8,11-16H2,1H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3/t20-,22?,23-,28?;17-,18+,23?;18-,19-,24?/m110/s1
• InChIKey: RCEDQTMHDQJHIQ-OUNGVQMVSA-N
• XLogP: 14.94
• TPSA: 177.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1503.24
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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 167654791) is 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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 CN1CCC[C@H]1COc1nc2c(c(N3CCCC[C@@H]3CO)n1)COC(c1ccccc1C(F)(F)F)C2.[C-]#[N+]C[C@@H]1CCCC(c2nc(OC[C@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2F)C3)C1.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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 RCEDQTMHDQJHIQ-OUNGVQMVSA-N. The full InChI is InChI=1S/C31H35ClN4O2.C26H33F3N4O3.C26H32FN5O2/c1-33-17-20-7-3-10-22(15-20)30-25-19-37-28(24-12-4-8-21-9-5-13-26(32)29(21)24)16-27(25)34-31(35-30)38-18-23-11-6-14-36(23)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;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/h4-5,8-9,12-13,20,22-23,28H,3,6-7,10-11,14-19H2,2H3;2-3,9-10,17-18,23,34H,4-8,11-16H2,1H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3/t20-,22?,23-,28?;17-,18+,23?;18-,19-,24?/m110/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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 1503.24 g/mol, XLogP of 14.94, 18 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)cyclohexyl]-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;7-(2-fluorophenyl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;[(2R)-1-[2-[[(2S)-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 167654791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).