1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane

C33H37ClF2N8O3S3 — CID 159778409

About 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane

1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane (PubChem CID 159778409) has the molecular formula C33H37ClF2N8O3S3 and a molecular weight of 763.36 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane
• PubChem CID: 159778409
• Molecular Formula: C33H37ClF2N8O3S3
• Molecular Weight: 763.36 g/mol
• Exact Mass: 762.18
• IUPAC Name: 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane
• SMILES: S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(Cl)c45)ncc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H31ClF2N8O3.3H2S/c1-19(35)32(45)44-9-8-43(16-22(44)13-37-2)31-25-15-39-29(24-14-38-12-20-5-3-6-26(34)27(20)24)28(36)30(25)40-33(41-31)46-10-4-7-42-17-23-11-21(42)18-47-23;;;/h3,5-6,12,14-15,21-23H,1,4,7-11,13,16-18H2;3*1H2/t21-,22-,23-;;;/m0.../s1
• InChIKey: NHARUYJFFNQGPP-SJZQDFBPSA-N
• XLogP: 5.03
• TPSA: 101.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.36
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

The IUPAC name of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane (CID 159778409) is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane.

What is the SMILES notation for 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

The canonical SMILES for 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane is S.S.S.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c(F)c(-c4cncc5cccc(Cl)c45)ncc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

The InChIKey is NHARUYJFFNQGPP-SJZQDFBPSA-N. The full InChI is InChI=1S/C33H31ClF2N8O3.3H2S/c1-19(35)32(45)44-9-8-43(16-22(44)13-37-2)31-25-15-39-29(24-14-38-12-20-5-3-6-26(34)27(20)24)28(36)30(25)40-33(41-31)46-10-4-7-42-17-23-11-21(42)18-47-23;;;/h3,5-6,12,14-15,21-23H,1,4,7-11,13,16-18H2;3*1H2/t21-,22-,23-;;;/m0.../s1.

What are the key properties of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane has a molecular weight of 763.36 g/mol, XLogP of 5.03, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane is sourced from PubChem (CID 159778409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).