N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide

C40H42FN7O3 — CID 166551332

About N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide

N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide (PubChem CID 166551332) has the molecular formula C40H42FN7O3 and a molecular weight of 690.84 g/mol. Its IUPAC name is N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide
• PubChem CID: 166551332
• Molecular Formula: C40H42FN7O3
• Molecular Weight: 690.84 g/mol
• Exact Mass: 690.35
• IUPAC Name: N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide
• SMILES: [2H]C([2H])([2H])Oc1c(-c2cccc3ccc(F)c(C#C)c23)ncc2c(N3CCCC(C)(C#N)C(N(C)C(=O)C=C)C3)nc(OCC34CCCN3CCC4)nc12
• InChI: InChI=1S/C40H42FN7O3/c1-6-27-30(41)15-14-26-12-8-13-28(33(26)27)34-36(50-5)35-29(22-43-34)37(45-38(44-35)51-25-40-17-10-20-48(40)21-11-18-40)47-19-9-16-39(3,24-42)31(23-47)46(4)32(49)7-2/h1,7-8,12-15,22,31H,2,9-11,16-21,23,25H2,3-5H3/i5D3
• InChIKey: BRQVIEIUSLPTDP-VPYROQPTSA-N
• XLogP: 6.12
• TPSA: 107.71 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.84
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The IUPAC name of N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide (CID 166551332) is N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The canonical SMILES for N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide is [2H]C([2H])([2H])Oc1c(-c2cccc3ccc(F)c(C#C)c23)ncc2c(N3CCCC(C)(C#N)C(N(C)C(=O)C=C)C3)nc(OCC34CCCN3CCC4)nc12.

What is the InChIKey of N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide?

The InChIKey is BRQVIEIUSLPTDP-VPYROQPTSA-N. The full InChI is InChI=1S/C40H42FN7O3/c1-6-27-30(41)15-14-26-12-8-13-28(33(26)27)34-36(50-5)35-29(22-43-34)37(45-38(44-35)51-25-40-17-10-20-48(40)21-11-18-40)47-19-9-16-39(3,24-42)31(23-47)46(4)32(49)7-2/h1,7-8,12-15,22,31H,2,9-11,16-21,23,25H2,3-5H3/i5D3.

What are the key properties of N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide?

N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide has a molecular weight of 690.84 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-1-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-(trideuteriomethoxy)pyrido[4,3-d]pyrimidin-4-yl]-4-methylazepan-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 166551332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).