4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

C23H25N9O3S — CID 52942279

IUPAC4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H25N9O3S/c1-32(13-16-12-28-21-19(29-16)20(24)30-23(25)31-21)17-6-4-15(5-7-17)22(33)27-11-10-14-2-8-18(9-3-14)36(26,34)35/h2-9,12H,10-11,13H2,1H3,(H,27,33)(H2,26,34,35)(H4,24,25,28,30,31)
InChIKeySJSCUDHJQXKTQY-UHFFFAOYSA-N
MW507.58 g/mol
LogP0.84
Rot. Bonds8

About 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide

4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 52942279) has the molecular formula C23H25N9O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
PubChem CID52942279
Molecular FormulaC23H25N9O3S
Molecular Weight507.58 g/mol
Exact Mass507.18
IUPAC Name4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C23H25N9O3S/c1-32(13-16-12-28-21-19(29-16)20(24)30-23(25)31-21)17-6-4-15(5-7-17)22(33)27-11-10-14-2-8-18(9-3-14)36(26,34)35/h2-9,12H,10-11,13H2,1H3,(H,27,33)(H2,26,34,35)(H4,24,25,28,30,31)
InChIKeySJSCUDHJQXKTQY-UHFFFAOYSA-N
XLogP0.84
TPSA196.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (CID 52942279) is 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The InChIKey is SJSCUDHJQXKTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O3S/c1-32(13-16-12-28-21-19(29-16)20(24)30-23(25)31-21)17-6-4-15(5-7-17)22(33)27-11-10-14-2-8-18(9-3-14)36(26,34)35/h2-9,12H,10-11,13H2,1H3,(H,27,33)(H2,26,34,35)(H4,24,25,28,30,31).
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 507.58 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 52942279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).