benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate

C37H41N5O3S — CID 166924531

IUPACbenzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate
SMILESCN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(SC4CCCCCCCC4)c(C(=O)OCc4ccccc4)c3)c2c1
InChIInChI=1S/C37H41N5O3S/c1-42(2)22-12-17-35(43)40-28-18-20-33-31(23-28)36(39-26-38-33)41-29-19-21-34(46-30-15-10-5-3-4-6-11-16-30)32(24-29)37(44)45-25-27-13-8-7-9-14-27/h7-9,13-14,18-21,23-24,26,30H,3-6,10-11,15-16,22,25H2,1-2H3,(H,40,43)(H,38,39,41)
InChIKeyQVAWKUFHXNAMDY-UHFFFAOYSA-N
MW635.83 g/mol
LogP7.83
Rot. Bonds9

About benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate

benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate (PubChem CID 166924531) has the molecular formula C37H41N5O3S and a molecular weight of 635.83 g/mol. Its IUPAC name is benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate
PubChem CID166924531
Molecular FormulaC37H41N5O3S
Molecular Weight635.83 g/mol
Exact Mass635.29
IUPAC Namebenzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate
SMILESCN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(SC4CCCCCCCC4)c(C(=O)OCc4ccccc4)c3)c2c1
InChIInChI=1S/C37H41N5O3S/c1-42(2)22-12-17-35(43)40-28-18-20-33-31(23-28)36(39-26-38-33)41-29-19-21-34(46-30-15-10-5-3-4-6-11-16-30)32(24-29)37(44)45-25-27-13-8-7-9-14-27/h7-9,13-14,18-21,23-24,26,30H,3-6,10-11,15-16,22,25H2,1-2H3,(H,40,43)(H,38,39,41)
InChIKeyQVAWKUFHXNAMDY-UHFFFAOYSA-N
XLogP7.83
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.83
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-cyclooctylsulfanylanilino)quinazolin-6-yl]-5-(dimethylamino)pent-2-ynamide
CID 162431650
N-[4-(4-cyclooctyloxyanilino)quinazolin-6-yl]-5-hydroxypent-2-ynamide
CID 162431648
4-(dimethylamino)-N-[4-[4-(1-methyl-6-methylidenepyrimidin-4-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 170109157
4-(dimethylamino)-N-[4-(4-imidazo[1,2-c]pyrimidin-7-yloxyanilino)quinazolin-6-yl]but-2-ynamide
CID 162431908
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-thiomorpholin-4-ylbut-2-ynamide
CID 5328962
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
(2R)-2-amino-3-[3-[(4-anilinoquinazolin-6-yl)amino]-3-oxopropyl]sulfanylpropanoic acid
CID 46937083
3-[[6-(but-2-ynoylamino)quinazolin-4-yl]amino]-N-pyridin-2-ylbenzamide
CID 121273488
N-[4-[4-(5-methylpyrazin-2-yl)oxyanilino]quinazolin-6-yl]but-2-ynamide
CID 162432035
(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide
CID 18535907
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 24740099

Frequently Asked Questions

What is the IUPAC name of benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate?
The IUPAC name of benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate (CID 166924531) is benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate.
What is the SMILES notation for benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate?
The canonical SMILES for benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate is CN(C)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(SC4CCCCCCCC4)c(C(=O)OCc4ccccc4)c3)c2c1.
What is the InChIKey of benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate?
The InChIKey is QVAWKUFHXNAMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O3S/c1-42(2)22-12-17-35(43)40-28-18-20-33-31(23-28)36(39-26-38-33)41-29-19-21-34(46-30-15-10-5-3-4-6-11-16-30)32(24-29)37(44)45-25-27-13-8-7-9-14-27/h7-9,13-14,18-21,23-24,26,30H,3-6,10-11,15-16,22,25H2,1-2H3,(H,40,43)(H,38,39,41).
What are the key properties of benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate?
benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate has a molecular weight of 635.83 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-cyclononylsulfanyl-5-[[6-[4-(dimethylamino)but-2-ynoylamino]quinazolin-4-yl]amino]benzoate is sourced from PubChem (CID 166924531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).