N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide

C31H46N8O5S3 — CID 162239078

IUPACN-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide
SMILESC=S(N)(=O)NCCCCSc1ncnc2cc(C)c(C)cc12.COc1cc2ncnc(NCCCCCNS(C)(=O)=O)c2cc1OC
InChIInChI=1S/C16H24N4O4S.C15H22N4OS2/c1-23-14-9-12-13(10-15(14)24-2)18-11-19-16(12)17-7-5-4-6-8-20-25(3,21)22;1-11-8-13-14(9-12(11)2)17-10-18-15(13)21-7-5-4-6-19-22(3,16)20/h9-11,20H,4-8H2,1-3H3,(H,17,18,19);8-10H,3-7H2,1-2H3,(H3,16,19,20)
InChIKeyZWLOILCMOAADAA-UHFFFAOYSA-N
MW706.96 g/mol
LogP3.99
Rot. Bonds17

About N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide

N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide (PubChem CID 162239078) has the molecular formula C31H46N8O5S3 and a molecular weight of 706.96 g/mol. Its IUPAC name is N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide.

Molecular Properties

Compound NameN-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide
PubChem CID162239078
Molecular FormulaC31H46N8O5S3
Molecular Weight706.96 g/mol
Exact Mass706.28
IUPAC NameN-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide
SMILESC=S(N)(=O)NCCCCSc1ncnc2cc(C)c(C)cc12.COc1cc2ncnc(NCCCCCNS(C)(=O)=O)c2cc1OC
InChIInChI=1S/C16H24N4O4S.C15H22N4OS2/c1-23-14-9-12-13(10-15(14)24-2)18-11-19-16(12)17-7-5-4-6-8-20-25(3,21)22;1-11-8-13-14(9-12(11)2)17-10-18-15(13)21-7-5-4-6-19-22(3,16)20/h9-11,20H,4-8H2,1-3H3,(H,17,18,19);8-10H,3-7H2,1-2H3,(H3,16,19,20)
InChIKeyZWLOILCMOAADAA-UHFFFAOYSA-N
XLogP3.99
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.96
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-7-methyl-4-[3-(sulfamoylamino)propylamino]quinazoline
CID 160601527
4-(6,7-dimethoxyquinazolin-4-yl)sulfanylbutylphosphonic acid
CID 163399387
N-[3-[[5-methoxy-6-(propylamino)pyrimidin-4-yl]amino]propyl]methanesulfonamide
CID 106332310
6,7-dimethoxy-4-[2-[4-(sulfamoylamino)phenyl]ethylamino]quinazoline
CID 151000530
7-methoxy-4-(3-phosphanylpropylamino)quinazolin-6-ol
CID 59068661
tert-butyl-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamic acid
CID 166071320
N-(6,7-dimethoxyquinazolin-4-yl)-N',N'-diethylethane-1,2-diamine
CID 21002974
N-[4-[(7,8-dimethoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]methanesulfonamide;molecular hydrogen
CID 142406652
tert-butyl N-[5-(3-cyano-6,7-dimethoxyquinolin-4-yl)sulfanylpentylsulfamoyl]carbamate
CID 156824072
N-[3-[(5-methoxyisoquinolin-1-yl)amino]propyl]methanesulfonamide
CID 106337312
N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-6,7-dimethoxyquinazolin-4-amine;N-[[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-7-methoxyquinazolin-4-amine;4-[[(6,7-dimethoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide;4-[[(7-methoxy-2-methylquinazolin-4-yl)amino]methyl]benzenesulfonamide
CID 162253272
6-chloro-2-N-(6,7-dimethoxyquinazolin-4-yl)-1,3,5-triazine-2,4-diamine
CID 10404612

Frequently Asked Questions

What is the IUPAC name of N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide?
The IUPAC name of N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide (CID 162239078) is N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide.
What is the SMILES notation for N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide?
The canonical SMILES for N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide is C=S(N)(=O)NCCCCSc1ncnc2cc(C)c(C)cc12.COc1cc2ncnc(NCCCCCNS(C)(=O)=O)c2cc1OC.
What is the InChIKey of N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide?
The InChIKey is ZWLOILCMOAADAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4S.C15H22N4OS2/c1-23-14-9-12-13(10-15(14)24-2)18-11-19-16(12)17-7-5-4-6-8-20-25(3,21)22;1-11-8-13-14(9-12(11)2)17-10-18-15(13)21-7-5-4-6-19-22(3,16)20/h9-11,20H,4-8H2,1-3H3,(H,17,18,19);8-10H,3-7H2,1-2H3,(H3,16,19,20).
What are the key properties of N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide?
N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide has a molecular weight of 706.96 g/mol, XLogP of 3.99, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(amino-methylidene-oxo-λ6-sulfanyl)-4-(6,7-dimethylquinazolin-4-yl)sulfanylbutan-1-amine;N-[5-[(6,7-dimethoxyquinazolin-4-yl)amino]pentyl]methanesulfonamide is sourced from PubChem (CID 162239078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).