1-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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

C36H42F3N7O2 — CID 165173507

About 1-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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 165173507) has the molecular formula C36H42F3N7O2 and a molecular weight of 661.77 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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: 165173507
• Molecular Formula: C36H42F3N7O2
• Molecular Weight: 661.77 g/mol
• Exact Mass: 661.34
• IUPAC Name: 1-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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+]C[C@H]1CN(c2nc(OCCN(C)[C@@H](C)C3CC(F)(F)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C36H42F3N7O2/c1-23-8-6-9-26-10-7-11-31(32(23)26)44-13-12-29-30(22-44)41-35(48-17-16-43(5)25(3)27-18-36(38,39)19-27)42-33(29)45-14-15-46(34(47)24(2)37)28(21-45)20-40-4/h6-11,25,27-28H,2,12-22H2,1,3,5H3/t25-,28-/m0/s1
• InChIKey: YTIRMSDFOUYUKF-LSYYVWMOSA-N
• XLogP: 5.67
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.77
LogP ≤ 5	5.67
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-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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 165173507) is 1-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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+]C[C@H]1CN(c2nc(OCCN(C)[C@@H](C)C3CC(F)(F)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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 YTIRMSDFOUYUKF-LSYYVWMOSA-N. The full InChI is InChI=1S/C36H42F3N7O2/c1-23-8-6-9-26-10-7-11-31(32(23)26)44-13-12-29-30(22-44)41-35(48-17-16-43(5)25(3)27-18-36(38,39)19-27)42-33(29)45-14-15-46(34(47)24(2)37)28(21-45)20-40-4/h6-11,25,27-28H,2,12-22H2,1,3,5H3/t25-,28-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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-[(2R)-4-[2-[2-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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 661.77 g/mol, XLogP of 5.67, 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-[[(1S)-1-(3,3-difluorocyclobutyl)ethyl]-methylamino]ethoxy]-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 165173507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).