methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate

C80H110N20O17S2 — CID 139057946

IUPACmethylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.CS(C)=O.CS(C)=O.O.O.O
InChIInChI=1S/4C19H23N5O3.2C2H6OS.3H2O/c4*1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;2*1-4(2)3;;;/h4*5-8,22H,9H2,1-4H3,(H4,20,21,23,24);2*1-2H3;3*1H2
InChIKeyCYUCXTCROCFLLA-UHFFFAOYSA-N
MW1688.02 g/mol
LogP8.48
Rot. Bonds24

About methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate

methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate (PubChem CID 139057946) has the molecular formula C80H110N20O17S2 and a molecular weight of 1688.02 g/mol. Its IUPAC name is methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate.

Molecular Properties

Compound Namemethylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate
PubChem CID139057946
Molecular FormulaC80H110N20O17S2
Molecular Weight1688.02 g/mol
Exact Mass1686.78
IUPAC Namemethylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate
SMILESCOc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.CS(C)=O.CS(C)=O.O.O.O
InChIInChI=1S/4C19H23N5O3.2C2H6OS.3H2O/c4*1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;2*1-4(2)3;;;/h4*5-8,22H,9H2,1-4H3,(H4,20,21,23,24);2*1-2H3;3*1H2
InChIKeyCYUCXTCROCFLLA-UHFFFAOYSA-N
XLogP8.48
TPSA598.80 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001688.02
LogP ≤ 58.48
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

Trimetrexate
CID 5583
JB-11 isethionate
CID 332299
5-[(3,4,5-Trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 490666
Trimetrexate monoacetate monohydrate
CID 21186988
Trimetrexate trihydrochloride
CID 45006154
5-Methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazolin-2-amine
CID 168295934
2,4-Diamino-5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}quinazolin-1-ium
CID 5582
6-[(3,4,5-Trimethoxyanilino)methyl]quinazoline-2,4-diamine
CID 317606
Trimetrexate glucuronate monohydrate
CID 9821601
5-Methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine;2,2,2-trifluoroacetic acid
CID 18517980
Trimetrexate monoacetate
CID 21186984
Trimetrexate Trifluoroacetate
CID 131722762

Frequently Asked Questions

What is the IUPAC name of methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate?
The IUPAC name of methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate (CID 139057946) is methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate.
What is the SMILES notation for methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate?
The canonical SMILES for methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate is COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC.CS(C)=O.CS(C)=O.O.O.O.
What is the InChIKey of methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate?
The InChIKey is CYUCXTCROCFLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H23N5O3.2C2H6OS.3H2O/c4*1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;2*1-4(2)3;;;/h4*5-8,22H,9H2,1-4H3,(H4,20,21,23,24);2*1-2H3;3*1H2.
What are the key properties of methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate?
methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate has a molecular weight of 1688.02 g/mol, XLogP of 8.48, 24 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethane;tetrakis(5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine);trihydrate is sourced from PubChem (CID 139057946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).