2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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

C123H146F2N20O8 — CID 167599624

About 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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

2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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 (PubChem CID 167599624) has the molecular formula C123H146F2N20O8 and a molecular weight of 2070.65 g/mol. Its IUPAC name is 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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.

Molecular Properties

• Compound Name: 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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
• PubChem CID: 167599624
• Molecular Formula: C123H146F2N20O8
• Molecular Weight: 2070.65 g/mol
• Exact Mass: 2069.16
• IUPAC Name: 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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
• SMILES: [C-]#[N+]C[C@@H]1CCCN(c2nc(OC(C)CN(C)C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[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(c2cccc4cccc(C)c24)C3)C1
• InChI: InChI=1S/C31H35F2N5O2.2C31H37N5O2.C30H37N5O2/c1-20-7-4-9-22-10-5-11-24(28(20)22)27-13-26-25(18-39-27)29(38-12-6-8-21(16-38)15-34-2)36-30(35-26)40-17-23-14-31(32,33)19-37(23)3;2*1-21-8-4-10-23-11-5-13-25(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;1-20-9-6-11-23-12-7-13-24(28(20)23)27-15-26-25(19-36-27)29(35-14-8-10-22(18-35)16-31-3)33-30(32-26)37-21(2)17-34(4)5/h4-5,7,9-11,21,23,27H,6,8,12-19H2,1,3H3;2*4-5,8,10-11,13,22,24,28H,6-7,9,12,14-20H2,1,3H3;6-7,9,11-13,21-22,27H,8,10,14-19H2,1-2,4-5H3/t21-,23-,27?;22-,24+,28?;22-,24-,28?;21?,22-,27?/m0000/s1
• InChIKey: JNXZVRVYKPLNNZ-QZCKHHDISA-N
• XLogP: 21.54
• TPSA: 220.32 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2070.65
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	0
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 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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?

The IUPAC name of 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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 (CID 167599624) is 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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.

What is the SMILES notation for 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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?

The canonical SMILES for 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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 is [C-]#[N+]C[C@@H]1CCCN(c2nc(OC(C)CN(C)C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[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(c2cccc4cccc(C)c24)C3)C1.

What is the InChIKey of 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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?

The InChIKey is JNXZVRVYKPLNNZ-QZCKHHDISA-N. The full InChI is InChI=1S/C31H35F2N5O2.2C31H37N5O2.C30H37N5O2/c1-20-7-4-9-22-10-5-11-24(28(20)22)27-13-26-25(18-39-27)29(38-12-6-8-21(16-38)15-34-2)36-30(35-26)40-17-23-14-31(32,33)19-37(23)3;2*1-21-8-4-10-23-11-5-13-25(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;1-20-9-6-11-23-12-7-13-24(28(20)23)27-15-26-25(19-36-27)29(35-14-8-10-22(18-35)16-31-3)33-30(32-26)37-21(2)17-34(4)5/h4-5,7,9-11,21,23,27H,6,8,12-19H2,1,3H3;2*4-5,8,10-11,13,22,24,28H,6-7,9,12,14-20H2,1,3H3;6-7,9,11-13,21-22,27H,8,10,14-19H2,1-2,4-5H3/t21-,23-,27?;22-,24+,28?;22-,24-,28?;21?,22-,27?/m0000/s1.

What are the key properties of 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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?

2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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 has a molecular weight of 2070.65 g/mol, XLogP of 21.54, 25 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]-N,N-dimethylpropan-1-amine;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-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 is sourced from PubChem (CID 167599624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).