N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide

C23H22Cl2N6O4S — CID 25093881

IUPACN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNS(C)(=O)=O)c2=O)cc1
InChIInChI=1S/C23H22Cl2N6O4S/c1-35-16-6-4-15(5-7-16)20-22(32)31(10-9-28-36(2,33)34)21-19(29-20)13-27-23(30-21)26-12-14-3-8-17(24)18(25)11-14/h3-8,11,13,28H,9-10,12H2,1-2H3,(H,26,27,30)
InChIKeyJSOGDVANKKEGRE-UHFFFAOYSA-N
MW549.44 g/mol
LogP3.33
Rot. Bonds9

About N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide

N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide (PubChem CID 25093881) has the molecular formula C23H22Cl2N6O4S and a molecular weight of 549.44 g/mol. Its IUPAC name is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide
PubChem CID25093881
Molecular FormulaC23H22Cl2N6O4S
Molecular Weight549.44 g/mol
Exact Mass548.08
IUPAC NameN-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide
SMILESCOc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNS(C)(=O)=O)c2=O)cc1
InChIInChI=1S/C23H22Cl2N6O4S/c1-35-16-6-4-15(5-7-16)20-22(32)31(10-9-28-36(2,33)34)21-19(29-20)13-27-23(30-21)26-12-14-3-8-17(24)18(25)11-14/h3-8,11,13,28H,9-10,12H2,1-2H3,(H,26,27,30)
InChIKeyJSOGDVANKKEGRE-UHFFFAOYSA-N
XLogP3.33
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide (CID 25093881) is N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide is COc1ccc(-c2nc3cnc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNS(C)(=O)=O)c2=O)cc1.
What is the InChIKey of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide?
The InChIKey is JSOGDVANKKEGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6O4S/c1-35-16-6-4-15(5-7-16)20-22(32)31(10-9-28-36(2,33)34)21-19(29-20)13-27-23(30-21)26-12-14-3-8-17(24)18(25)11-14/h3-8,11,13,28H,9-10,12H2,1-2H3,(H,26,27,30).
What are the key properties of N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide?
N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide has a molecular weight of 549.44 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3,4-dichlorophenyl)methylamino]-6-(4-methoxyphenyl)-7-oxopteridin-8-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 25093881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).