1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C31H36F5N7O3 — CID 165173479

About 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 165173479) has the molecular formula C31H36F5N7O3 and a molecular weight of 649.67 g/mol. Its IUPAC name is 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 165173479
• Molecular Formula: C31H36F5N7O3
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.28
• IUPAC Name: 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@@H](C)N(c2c(F)cccc2OC(F)(F)F)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C31H36F5N7O3/c1-19-13-22-24(16-43(19)26-23(33)7-6-8-25(26)46-31(34,35)36)38-29(45-18-30(9-10-30)17-40(4)5)39-27(22)41-11-12-42(28(44)20(2)32)21(15-41)14-37-3/h6-8,19,21H,2,9-18H2,1,4-5H3/t19-,21+/m1/s1
• InChIKey: AVJFWRYPEZWAMS-CTNGQTDRSA-N
• XLogP: 4.61
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 165173479) is 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3c2C[C@@H](C)N(c2c(F)cccc2OC(F)(F)F)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is AVJFWRYPEZWAMS-CTNGQTDRSA-N. The full InChI is InChI=1S/C31H36F5N7O3/c1-19-13-22-24(16-43(19)26-23(33)7-6-8-25(26)46-31(34,35)36)38-29(45-18-30(9-10-30)17-40(4)5)39-27(22)41-11-12-42(28(44)20(2)32)21(15-41)14-37-3/h6-8,19,21H,2,9-18H2,1,4-5H3/t19-,21+/m1/s1.

What are the key properties of 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 649.67 g/mol, XLogP of 4.61, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(6R)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-[2-fluoro-6-(trifluoromethoxy)phenyl]-6-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 165173479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).