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

C35H42FN7O2 — CID 155794162

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

(E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 155794162) has the molecular formula C35H42FN7O2 and a molecular weight of 611.77 g/mol. Its IUPAC name is (E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
• PubChem CID: 155794162
• Molecular Formula: C35H42FN7O2
• Molecular Weight: 611.77 g/mol
• Exact Mass: 611.34
• IUPAC Name: (E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
• SMILES: [C-]#[N+]CC1CN(c2nc(OCC3(CN(C)C)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF
• InChI: InChI=1S/C35H42FN7O2/c1-25-8-5-9-26-10-6-11-30(32(25)26)41-17-13-28-29(22-41)38-34(45-24-35(14-15-35)23-40(3)4)39-33(28)42-18-19-43(27(21-42)20-37-2)31(44)12-7-16-36/h5-12,27H,13-24H2,1,3-4H3/b12-7+
• InChIKey: VHOUKBWVXRALRC-KPKJPENVSA-N
• XLogP: 4.68
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.77
LogP ≤ 5	4.68
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 (E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 155794162) is (E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one.

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

The canonical SMILES for (E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one is [C-]#[N+]CC1CN(c2nc(OCC3(CN(C)C)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.

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

The InChIKey is VHOUKBWVXRALRC-KPKJPENVSA-N. The full InChI is InChI=1S/C35H42FN7O2/c1-25-8-5-9-26-10-6-11-30(32(25)26)41-17-13-28-29(22-41)38-34(45-24-35(14-15-35)23-40(3)4)39-33(28)42-18-19-43(27(21-42)20-37-2)31(44)12-7-16-36/h5-12,27H,13-24H2,1,3-4H3/b12-7+.

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

(E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 611.77 g/mol, XLogP of 4.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 155794162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).