(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

C37H56BrF2N7O2 — CID 172596187

IUPAC(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
SMILESC/C=C1C(=N\C(C)CC(C)(F)F)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
InChIInChI=1S/C37H56BrF2N7O2/c1-9-12-14-17-36(5,16-13-10-2)24-49-35-44-30-21-28(38)32(43-25(4)22-37(6,39)40)27(11-3)31(30)33(45-35)47-19-15-18-42-26(23-47)20-29(41)34(48)46(7)8/h11,20-21,25H,9-10,12-19,22-24,41H2,1-8H3/b27-11-,29-20-,43-32-
InChIKeyOXPXLFAIIYJDNJ-JASPARDBSA-N
MW748.80 g/mol
LogP8.24
Rot. Bonds16

About (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

(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 (PubChem CID 172596187) has the molecular formula C37H56BrF2N7O2 and a molecular weight of 748.80 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172596187
Molecular FormulaC37H56BrF2N7O2
Molecular Weight748.80 g/mol
Exact Mass747.36
IUPAC Name(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
SMILESC/C=C1C(=N\C(C)CC(C)(F)F)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)nc(N3CCCN=C(/C=C(\N)C(=O)N(C)C)C3)c2\1
InChIInChI=1S/C37H56BrF2N7O2/c1-9-12-14-17-36(5,16-13-10-2)24-49-35-44-30-21-28(38)32(43-25(4)22-37(6,39)40)27(11-3)31(30)33(45-35)47-19-15-18-42-26(23-47)20-29(41)34(48)46(7)8/h11,20-21,25H,9-10,12-19,22-24,41H2,1-8H3/b27-11-,29-20-,43-32-
InChIKeyOXPXLFAIIYJDNJ-JASPARDBSA-N
XLogP8.24
TPSA109.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.80
LogP ≤ 58.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
CID 172596310
(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
(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide;2-methylpropane
CID 172596471
(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
(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-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methyloctoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596311
(Z)-2-amino-3-[1-[(5Z)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-(2-butyl-2-methylheptoxy)-5-ethylidene-6-iminoquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-N,N-dimethylprop-2-enamide
CID 172596472
(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
(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]prop-2-enenitrile;sulfane
CID 172595990
(Z)-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-N,1-N-dimethylprop-2-ene-1,2-diamine;hydrate
CID 172596007
(Z)-2-[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]ethenamine;sulfane
CID 172596105

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C1C(=N\C(C)CC(C)(F)F)\C(Br)=Cc2nc(OCC(C)(CCCC)CCCCC)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-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?
The InChIKey is OXPXLFAIIYJDNJ-JASPARDBSA-N. The full InChI is InChI=1S/C37H56BrF2N7O2/c1-9-12-14-17-36(5,16-13-10-2)24-49-35-44-30-21-28(38)32(43-25(4)22-37(6,39)40)27(11-3)31(30)33(45-35)47-19-15-18-42-26(23-47)20-29(41)34(48)46(7)8/h11,20-21,25H,9-10,12-19,22-24,41H2,1-8H3/b27-11-,29-20-,43-32-.
What are the key properties of (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?
(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 has a molecular weight of 748.80 g/mol, XLogP of 8.24, 16 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-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 is sourced from PubChem (CID 172596187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).