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

C22H23N9O3S — CID 46913624

IUPAC4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)cnc2n1
InChIInChI=1S/C22H23N9O3S/c23-19-18-20(31-22(24)30-19)28-12-16(29-18)11-27-15-5-3-14(4-6-15)21(32)26-10-9-13-1-7-17(8-2-13)35(25,33)34/h1-8,12,27H,9-11H2,(H,26,32)(H2,25,33,34)(H4,23,24,28,30,31)
InChIKeyKBKPMXIFQOBRNL-UHFFFAOYSA-N
MW493.55 g/mol
LogP0.82
Rot. Bonds8

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

4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (PubChem CID 46913624) has the molecular formula C22H23N9O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
PubChem CID46913624
Molecular FormulaC22H23N9O3S
Molecular Weight493.55 g/mol
Exact Mass493.16
IUPAC Name4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
SMILESNc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)cnc2n1
InChIInChI=1S/C22H23N9O3S/c23-19-18-20(31-22(24)30-19)28-12-16(29-18)11-27-15-5-3-14(4-6-15)21(32)26-10-9-13-1-7-17(8-2-13)35(25,33)34/h1-8,12,27H,9-11H2,(H,26,32)(H2,25,33,34)(H4,23,24,28,30,31)
InChIKeyKBKPMXIFQOBRNL-UHFFFAOYSA-N
XLogP0.82
TPSA204.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide (CID 46913624) is 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is Nc1nc(N)c2nc(CNc3ccc(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)cc3)cnc2n1.
What is the InChIKey of 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
The InChIKey is KBKPMXIFQOBRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O3S/c23-19-18-20(31-22(24)30-19)28-12-16(29-18)11-27-15-5-3-14(4-6-15)21(32)26-10-9-13-1-7-17(8-2-13)35(25,33)34/h1-8,12,27H,9-11H2,(H,26,32)(H2,25,33,34)(H4,23,24,28,30,31).
What are the key properties of 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide?
4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide has a molecular weight of 493.55 g/mol, XLogP of 0.82, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diaminopteridin-6-yl)methylamino]-N-[2-(4-sulfamoylphenyl)ethyl]benzamide is sourced from PubChem (CID 46913624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).