(E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane

C33H48BrFN8O2S — CID 172596273

About (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane

(E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane (PubChem CID 172596273) has the molecular formula C33H48BrFN8O2S and a molecular weight of 719.77 g/mol. Its IUPAC name is (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane.

Molecular Properties

• Compound Name: (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane
• PubChem CID: 172596273
• Molecular Formula: C33H48BrFN8O2S
• Molecular Weight: 719.77 g/mol
• Exact Mass: 718.28
• IUPAC Name: (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane
• SMILES: C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C3)c2\1.S
• InChI: InChI=1S/C33H46BrFN8O2.H2S/c1-7-20(3)38-29-22(8-2)24-28(21(4)25(29)34)39-32(45-19-33-12-9-16-43(33)17-10-13-33)40-30(24)42-15-11-14-37-23(18-42)26(35)27(36)31(44)41(5)6;/h8,20H,7,9-19,36H2,1-6H3;1H2/b22-8-,27-26+,38-29-
• InChIKey: XQVJKTAXFXUUMF-LCLQQEJBSA-N
• XLogP: 5.26
• TPSA: 112.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.77
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane?

The IUPAC name of (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane (CID 172596273) is (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane.

What is the SMILES notation for (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane?

The canonical SMILES for (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(OCC34CCCN3CCC4)nc(N3CCCN=C(/C(F)=C(\N)C(=O)N(C)C)C3)c2\1.S.

What is the InChIKey of (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane?

The InChIKey is XQVJKTAXFXUUMF-LCLQQEJBSA-N. The full InChI is InChI=1S/C33H46BrFN8O2.H2S/c1-7-20(3)38-29-22(8-2)24-28(21(4)25(29)34)39-32(45-19-33-12-9-16-43(33)17-10-13-33)40-30(24)42-15-11-14-37-23(18-42)26(35)27(36)31(44)41(5)6;/h8,20H,7,9-19,36H2,1-6H3;1H2/b22-8-,27-26+,38-29-;.

What are the key properties of (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane?

(E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane has a molecular weight of 719.77 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide;sulfane is sourced from PubChem (CID 172596273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).