1-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C36H44FN7O2 — CID 155794075

About 1-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 155794075) has the molecular formula C36H44FN7O2 and a molecular weight of 625.79 g/mol. Its IUPAC name is 1-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 155794075
• Molecular Formula: C36H44FN7O2
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.35
• IUPAC Name: 1-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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+]CC1CN(c2nc(OCC3(CN(CC)CC)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C36H44FN7O2/c1-6-41(7-2)23-36(15-16-36)24-46-35-39-30-22-42(31-13-9-12-27-11-8-10-25(3)32(27)31)17-14-29(30)33(40-35)43-18-19-44(34(45)26(4)37)28(21-43)20-38-5/h8-13,28H,4,6-7,14-24H2,1-3H3
• InChIKey: GLEMCKOQZZONPQ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 155794075) is 1-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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+]CC1CN(c2nc(OCC3(CN(CC)CC)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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 GLEMCKOQZZONPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44FN7O2/c1-6-41(7-2)23-36(15-16-36)24-46-35-39-30-22-42(31-13-9-12-27-11-8-10-25(3)32(27)31)17-14-29(30)33(40-35)43-18-19-44(34(45)26(4)37)28(21-43)20-38-5/h8-13,28H,4,6-7,14-24H2,1-3H3.

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

1-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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 625.79 g/mol, XLogP of 5.42, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[[1-(diethylaminomethyl)cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-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 155794075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).