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

C26H38N8OS — CID 172596355

IUPAC2-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
SMILESC/C=C1C(=N\C(C)CC)\C=C(C)c2nc(SCC)nc(N3CCCN=C(/N=C(\N)C(=O)N(C)C)C3)c2\1
InChIInChI=1S/C26H38N8OS/c1-8-17(5)29-19-14-16(4)22-21(18(19)9-2)24(32-26(31-22)36-10-3)34-13-11-12-28-20(15-34)30-23(27)25(35)33(6)7/h9,14,17H,8,10-13,15H2,1-7H3,(H2,27,28,30)/b18-9+,29-19+
InChIKeyNRUFQGWAWVELMU-HNYLNYLPSA-N
MW510.71 g/mol
LogP3.70
Rot. Bonds5

About 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

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 (PubChem CID 172596355) has the molecular formula C26H38N8OS and a molecular weight of 510.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID172596355
Molecular FormulaC26H38N8OS
Molecular Weight510.71 g/mol
Exact Mass510.29
IUPAC Name2-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
SMILESC/C=C1C(=N\C(C)CC)\C=C(C)c2nc(SCC)nc(N3CCCN=C(/N=C(\N)C(=O)N(C)C)C3)c2\1
InChIInChI=1S/C26H38N8OS/c1-8-17(5)29-19-14-16(4)22-21(18(19)9-2)24(32-26(31-22)36-10-3)34-13-11-12-28-20(15-34)30-23(27)25(35)33(6)7/h9,14,17H,8,10-13,15H2,1-7H3,(H2,27,28,30)/b18-9+,29-19+
InChIKeyNRUFQGWAWVELMU-HNYLNYLPSA-N
XLogP3.70
TPSA112.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.71
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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-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-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
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-benzyl-N-ethylacetamide
CID 16560441
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-methyl-N-(1-phenylethyl)acetamide
CID 18130843
2-(4-Amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)propan-1-one
CID 24578446
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-benzyl-N-propan-2-ylacetamide
CID 30008466
2-(4-Amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-benzylpiperazin-1-yl)ethanone
CID 38968665
N-(1-benzylpyrrolidin-3-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 43034055
N-[2-(diethylamino)-2-phenylethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 46538077
N-[1-(dimethylamino)-3-phenylpropan-2-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 51123073
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-benzyl-N-methylacetamide
CID 51190623

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C1C(=N\C(C)CC)\C=C(C)c2nc(SCC)nc(N3CCCN=C(/N=C(\N)C(=O)N(C)C)C3)c2\1.
What is the InChIKey of 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?
The InChIKey is NRUFQGWAWVELMU-HNYLNYLPSA-N. The full InChI is InChI=1S/C26H38N8OS/c1-8-17(5)29-19-14-16(4)22-21(18(19)9-2)24(32-26(31-22)36-10-3)34-13-11-12-28-20(15-34)30-23(27)25(35)33(6)7/h9,14,17H,8,10-13,15H2,1-7H3,(H2,27,28,30)/b18-9+,29-19+.
What are the key properties of 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?
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 has a molecular weight of 510.71 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172596355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).