(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane

C35H55BrN8O5S — CID 172596262

IUPAC(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.COC1CCN(C(=O)OC(C)(C)C)C1.S
InChIInChI=1S/C25H34BrN7O2.C10H19NO3.H2S/c1-7-15(3)29-22-17(8-2)21-20(13-18(22)26)30-25(35-6)31-23(21)33-11-9-10-28-16(14-33)12-19(27)24(34)32(4)5;1-10(2,3)14-9(12)11-6-5-8(7-11)13-4;/h8,12-13,15H,7,9-11,14,27H2,1-6H3;8H,5-7H2,1-4H3;1H2/b17-8-,19-12-,29-22-;;
InChIKeyYNLJYNZPFNQSTC-QXIVZFLOSA-N
MW779.85 g/mol
LogP5.21
Rot. Bonds7

About (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane

(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane (PubChem CID 172596262) has the molecular formula C35H55BrN8O5S and a molecular weight of 779.85 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane
PubChem CID172596262
Molecular FormulaC35H55BrN8O5S
Molecular Weight779.85 g/mol
Exact Mass778.32
IUPAC Name(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.COC1CCN(C(=O)OC(C)(C)C)C1.S
InChIInChI=1S/C25H34BrN7O2.C10H19NO3.H2S/c1-7-15(3)29-22-17(8-2)21-20(13-18(22)26)30-25(35-6)31-23(21)33-11-9-10-28-16(14-33)12-19(27)24(34)32(4)5;1-10(2,3)14-9(12)11-6-5-8(7-11)13-4;/h8,12-13,15H,7,9-11,14,27H2,1-6H3;8H,5-7H2,1-4H3;1H2/b17-8-,19-12-,29-22-;;
InChIKeyYNLJYNZPFNQSTC-QXIVZFLOSA-N
XLogP5.21
TPSA148.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500779.85
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane with MolForge

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Related Compounds

(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
CID 172596274
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylnonoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;sulfane
CID 172596180
(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
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one;sulfane
CID 172596351
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;sulfane
CID 172596458
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylnonoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596181
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596263
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 172596352
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596459
(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596544

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane?
The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane (CID 172596262) is (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane.
What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane?
The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane is C/C=C1C(=N\C(C)CC)\C(Br)=Cc2nc(OC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1.COC1CCN(C(=O)OC(C)(C)C)C1.S.
What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane?
The InChIKey is YNLJYNZPFNQSTC-QXIVZFLOSA-N. The full InChI is InChI=1S/C25H34BrN7O2.C10H19NO3.H2S/c1-7-15(3)29-22-17(8-2)21-20(13-18(22)26)30-25(35-6)31-23(21)33-11-9-10-28-16(14-33)12-19(27)24(34)32(4)5;1-10(2,3)14-9(12)11-6-5-8(7-11)13-4;/h8,12-13,15H,7,9-11,14,27H2,1-6H3;8H,5-7H2,1-4H3;1H2/b17-8-,19-12-,29-22-;;.
What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane?
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane has a molecular weight of 779.85 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-methoxyquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;tert-butyl 3-methoxypyrrolidine-1-carboxylate;sulfane is sourced from PubChem (CID 172596262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).