1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C34H40FN7O2 — CID 165173492

About 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165173492) has the molecular formula C34H40FN7O2 and a molecular weight of 597.74 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165173492
• Molecular Formula: C34H40FN7O2
• Molecular Weight: 597.74 g/mol
• Exact Mass: 597.32
• IUPAC Name: 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OCCN(C)CC3(F)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
• InChI: InChI=1S/C34H40FN7O2/c1-5-30(43)42-17-16-41(21-26(42)20-36-3)32-27-12-15-40(29-11-7-10-25-9-6-8-24(2)31(25)29)22-28(27)37-33(38-32)44-19-18-39(4)23-34(35)13-14-34/h5-11,26H,1,12-23H2,2,4H3/t26-/m0/s1
• InChIKey: IAQXTQITDUBUBJ-SANMLTNESA-N
• XLogP: 4.44
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.74
LogP ≤ 5	4.44
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-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165173492) is 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OCCN(C)CC3(F)CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.

What is the InChIKey of 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is IAQXTQITDUBUBJ-SANMLTNESA-N. The full InChI is InChI=1S/C34H40FN7O2/c1-5-30(43)42-17-16-41(21-26(42)20-36-3)32-27-12-15-40(29-11-7-10-25-9-6-8-24(2)31(25)29)22-28(27)37-33(38-32)44-19-18-39(4)23-34(35)13-14-34/h5-11,26H,1,12-23H2,2,4H3/t26-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 597.74 g/mol, XLogP of 4.44, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[2-[(1-fluorocyclopropyl)methyl-methylamino]ethoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165173492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).