(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one

C29H40BrN7O2S — CID 172596358

IUPAC(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(SCC)nc(N3CCCN=C(/C=C(\N)C(=O)N4CCOCC4)C3)c2\1
InChIInChI=1S/C29H40BrN7O2S/c1-6-18(4)33-26-21(7-2)23-25(19(5)24(26)30)34-29(40-8-3)35-27(23)37-11-9-10-32-20(17-37)16-22(31)28(38)36-12-14-39-15-13-36/h7,16,18H,6,8-15,17,31H2,1-5H3/b21-7-,22-16-,33-26-
InChIKeyKCVXHOPGRYBPHN-NNXCPZOCSA-N
MW630.66 g/mol
LogP4.72
Rot. Bonds7

About (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one

(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 172596358) has the molecular formula C29H40BrN7O2S and a molecular weight of 630.66 g/mol. Its IUPAC name is (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID172596358
Molecular FormulaC29H40BrN7O2S
Molecular Weight630.66 g/mol
Exact Mass629.21
IUPAC Name(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one
SMILESC/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(SCC)nc(N3CCCN=C(/C=C(\N)C(=O)N4CCOCC4)C3)c2\1
InChIInChI=1S/C29H40BrN7O2S/c1-6-18(4)33-26-21(7-2)23-25(19(5)24(26)30)34-29(40-8-3)35-27(23)37-11-9-10-32-20(17-37)16-22(31)28(38)36-12-14-39-15-13-36/h7,16,18H,6,8-15,17,31H2,1-5H3/b21-7-,22-16-,33-26-
InChIKeyKCVXHOPGRYBPHN-NNXCPZOCSA-N
XLogP4.72
TPSA109.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

(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-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
2-amino-2-[[1-[(5Z)-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]imino]-N,N-dimethylacetamide
CID 172596355
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one (CID 172596358) is (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one is C/C=C1C(=N\C(C)CC)\C(Br)=C(C)c2nc(SCC)nc(N3CCCN=C(/C=C(\N)C(=O)N4CCOCC4)C3)c2\1.
What is the InChIKey of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is KCVXHOPGRYBPHN-NNXCPZOCSA-N. The full InChI is InChI=1S/C29H40BrN7O2S/c1-6-18(4)33-26-21(7-2)23-25(19(5)24(26)30)34-29(40-8-3)35-27(23)37-11-9-10-32-20(17-37)16-22(31)28(38)36-12-14-39-15-13-36/h7,16,18H,6,8-15,17,31H2,1-5H3/b21-7-,22-16-,33-26-.
What are the key properties of (Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one?
(Z)-2-amino-3-[1-[(5Z)-7-bromo-6-butan-2-ylimino-5-ethylidene-2-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 630.66 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-ethylsulfanyl-8-methylquinazolin-4-yl]-2,5,6,7-tetrahydro-1,4-diazepin-3-yl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 172596358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).