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

C36H41ClFN7O3 — CID 165174120

About 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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 165174120) has the molecular formula C36H41ClFN7O3 and a molecular weight of 674.22 g/mol. Its IUPAC name is 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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: 165174120
• Molecular Formula: C36H41ClFN7O3
• Molecular Weight: 674.22 g/mol
• Exact Mass: 673.29
• IUPAC Name: 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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)C4CC4)COC3)nc3c2C[C@@H](C)N(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C36H41ClFN7O3/c1-23-15-28-30(18-45(23)31-10-6-8-25-7-5-9-29(37)32(25)31)40-35(48-22-36(20-47-21-36)19-42(4)26-11-12-26)41-33(28)43-13-14-44(34(46)24(2)38)27(17-43)16-39-3/h5-10,23,26-27H,2,11-22H2,1,4H3/t23-,27+/m1/s1
• InChIKey: AFDXNCQPNAAPRF-KCWPFWIISA-N
• XLogP: 5.14
• TPSA: 78.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.22
LogP ≤ 5	5.14
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)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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 165174120) is 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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)C4CC4)COC3)nc3c2C[C@@H](C)N(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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 AFDXNCQPNAAPRF-KCWPFWIISA-N. The full InChI is InChI=1S/C36H41ClFN7O3/c1-23-15-28-30(18-45(23)31-10-6-8-25-7-5-9-29(37)32(25)31)40-35(48-22-36(20-47-21-36)19-42(4)26-11-12-26)41-33(28)43-13-14-44(34(46)24(2)38)27(17-43)16-39-3/h5-10,23,26-27H,2,11-22H2,1,4H3/t23-,27+/m1/s1.

What are the key properties of 1-[(2R)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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 674.22 g/mol, XLogP of 5.14, 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)-7-(8-chloronaphthalen-1-yl)-2-[[3-[[cyclopropyl(methyl)amino]methyl]oxetan-3-yl]methoxy]-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 165174120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).