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

C88H104F3N15O6 — CID 167603639

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

4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (PubChem CID 167603639) has the molecular formula C88H104F3N15O6 and a molecular weight of 1524.89 g/mol. Its IUPAC name is 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• PubChem CID: 167603639
• Molecular Formula: C88H104F3N15O6
• Molecular Weight: 1524.89 g/mol
• Exact Mass: 1523.82
• IUPAC Name: 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
• SMILES: [C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4ccccc24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)C1
• InChI: InChI=1S/C31H37N5O2.C30H35N5O2.C27H32F3N5O2/c1-21-8-4-10-23-11-5-13-25(29(21)23)28-16-27-26(20-37-28)30(36-15-6-9-22(18-36)17-32-2)34-31(33-27)38-19-24-12-7-14-35(24)3;1-31-17-21-8-6-15-35(18-21)29-26-20-36-28(25-13-5-10-22-9-3-4-12-24(22)25)16-27(26)32-30(33-29)37-19-23-11-7-14-34(23)2;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/h4-5,8,10-11,13,22,24,28H,6-7,9,12,14-20H2,1,3H3;3-5,9-10,12-13,21,23,28H,6-8,11,14-20H2,2H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3/t22-,24-,28?;21-,23-,28?;18-,19-,24?/m000/s1
• InChIKey: KBVPOANPMDASOE-BRCVKEDUSA-N
• XLogP: 15.33
• TPSA: 165.24 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.89
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
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 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine?

The IUPAC name of 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine (CID 167603639) is 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine.

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

The canonical SMILES for 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is [C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4ccccc24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2ccccc2C(F)(F)F)C3)C1.

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

The InChIKey is KBVPOANPMDASOE-BRCVKEDUSA-N. The full InChI is InChI=1S/C31H37N5O2.C30H35N5O2.C27H32F3N5O2/c1-21-8-4-10-23-11-5-13-25(29(21)23)28-16-27-26(20-37-28)30(36-15-6-9-22(18-36)17-32-2)34-31(33-27)38-19-24-12-7-14-35(24)3;1-31-17-21-8-6-15-35(18-21)29-26-20-36-28(25-13-5-10-22-9-3-4-12-24(22)25)16-27(26)32-30(33-29)37-19-23-11-7-14-34(23)2;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/h4-5,8,10-11,13,22,24,28H,6-7,9,12,14-20H2,1,3H3;3-5,9-10,12-13,21,23,28H,6-8,11,14-20H2,2H3;3-4,9-10,18-19,24H,5-8,11-17H2,2H3/t22-,24-,28?;21-,23-,28?;18-,19-,24?/m000/s1.

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

4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine has a molecular weight of 1524.89 g/mol, XLogP of 15.33, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[2-(trifluoromethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine is sourced from PubChem (CID 167603639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).