1-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H36ClF2N7O2 — CID 158556445

About 1-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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 158556445) has the molecular formula C34H36ClF2N7O2 and a molecular weight of 648.16 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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: 158556445
• Molecular Formula: C34H36ClF2N7O2
• Molecular Weight: 648.16 g/mol
• Exact Mass: 647.26
• IUPAC Name: 1-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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+]C[C@H]1CN(c2nc(OCCN3CC4CC[C@@H]3C4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H36ClF2N7O2/c1-21(36)33(45)44-13-12-43(19-25(44)17-38-2)32-26-10-11-42(29-5-3-4-23-7-9-27(37)31(35)30(23)29)20-28(26)39-34(40-32)46-15-14-41-18-22-6-8-24(41)16-22/h3-5,7,9,22,24-25H,1,6,8,10-20H2/t22?,24-,25+/m1/s1
• InChIKey: NPXCVORDIYPCHC-GOGAEGRDSA-N
• XLogP: 5.27
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.16
LogP ≤ 5	5.27
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-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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 158556445) is 1-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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+]C[C@H]1CN(c2nc(OCCN3CC4CC[C@@H]3C4)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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 NPXCVORDIYPCHC-GOGAEGRDSA-N. The full InChI is InChI=1S/C34H36ClF2N7O2/c1-21(36)33(45)44-13-12-43(19-25(44)17-38-2)32-26-10-11-42(29-5-3-4-23-7-9-27(37)31(35)30(23)29)20-28(26)39-34(40-32)46-15-14-41-18-22-6-8-24(41)16-22/h3-5,7,9,22,24-25H,1,6,8,10-20H2/t22?,24-,25+/m1/s1.

What are the key properties of 1-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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-[(2R)-4-[2-[2-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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 648.16 g/mol, XLogP of 5.27, 8 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-[(1R)-2-azabicyclo[2.2.1]heptan-2-yl]ethoxy]-7-(8-chloro-7-fluoronaphthalen-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 158556445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).