(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

C25H34BrN7O2 — CID 172596263

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
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
InChIInChI=1S/C25H34BrN7O2/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/h8,12-13,15H,7,9-11,14,27H2,1-6H3/b17-8-,19-12-,29-22-
InChIKeyFVMCXPPYKFZDBP-VLEACTDJSA-N
MW544.50 g/mol
LogP3.46
Rot. Bonds6

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

(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 (PubChem CID 172596263) has the molecular formula C25H34BrN7O2 and a molecular weight of 544.50 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.

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
PubChem CID172596263
Molecular FormulaC25H34BrN7O2
Molecular Weight544.50 g/mol
Exact Mass543.20
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
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
InChIInChI=1S/C25H34BrN7O2/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/h8,12-13,15H,7,9-11,14,27H2,1-6H3/b17-8-,19-12-,29-22-
InChIKeyFVMCXPPYKFZDBP-VLEACTDJSA-N
XLogP3.46
TPSA109.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 with MolForge

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Related Compounds

(Z)-2-amino-3-[1-(6-bromo-3-chloro-5-fluoro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596006
(Z)-2-amino-3-[1-[(5Z)-7-bromo-2-(2-butyl-2-methylheptoxy)-6-(4,4-difluoropentan-2-ylimino)-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596187
(E)-2-amino-3-[1-(6-bromo-3-chloro-8,9-dimethyl-8,9-dihydropyrido[3,2-f]quinazolin-1-yl)-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596316
(E)-2-amino-3-[1-[(5Z)-7-bromo-2-(ethylamino)-5-ethylidene-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-3-fluoro-N,N-dimethylprop-2-enamide
CID 172596514
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-(2-butyl-2-methylheptoxy)-5-ethylidene-8-fluoroquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596581
2-Amino-6-bromo-8-cyclohexyl-4-methylpyrido[2,3-d]pyrimidin-7-one
CID 70302786
1-Ethyl-3-[4-[(7-oxo-8-propan-2-yl-4-propylpyrido[2,3-d]pyrimidin-2-yl)amino]cyclohexyl]urea
CID 123452538
1-[4-(2-amino-6-bromo-9H-cyclohepta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 143612044
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-2-chloro-5-ethylidenequinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N-ethylprop-2-enamide
CID 172596097
(Z)-2-amino-3-[1-[(5Z)-7-bromo-5-ethylidene-2-ethylsulfanyl-8-methyl-6-propan-2-yliminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596179
(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
(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

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?
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 (CID 172596263) 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.
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?
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 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.
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?
The InChIKey is FVMCXPPYKFZDBP-VLEACTDJSA-N. The full InChI is InChI=1S/C25H34BrN7O2/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/h8,12-13,15H,7,9-11,14,27H2,1-6H3/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?
(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 has a molecular weight of 544.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 172596263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).