4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid

C17H18N6O2 — CID 10593093

IUPAC4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18N6O2/c1-2-9(10-3-5-11(6-4-10)16(24)25)7-12-8-20-15-13(21-12)14(18)22-17(19)23-15/h3-6,8-9H,2,7H2,1H3,(H,24,25)(H4,18,19,20,22,23)
InChIKeyYQGAPVSWXCFUHZ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.02
Rot. Bonds5

About 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid

4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid (PubChem CID 10593093) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
PubChem CID10593093
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid
SMILESCCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H18N6O2/c1-2-9(10-3-5-11(6-4-10)16(24)25)7-12-8-20-15-13(21-12)14(18)22-17(19)23-15/h3-6,8-9H,2,7H2,1H3,(H,24,25)(H4,18,19,20,22,23)
InChIKeyYQGAPVSWXCFUHZ-UHFFFAOYSA-N
XLogP2.02
TPSA140.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Edatrexate
CID 6917908
3-((2'-Carboxybiphenyl-4-yl)methyl)-2-cyclopropyl-7-methyl-3H-imidazo(4,5-b)pyridine
CID 131857
5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
2-[[4-[1-(2,4-Diaminopteridin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid
CID 54586
2-{4-[2-(2,4-Diamino-pteridin-6-yl)-1-methyl-ethyl]-benzoylamino}-pentanedioic acid
CID 15570610
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
gamma-Methylene-10-deazaaminopterin
CID 9803852
Deoxyaminopteroic Acid
CID 72441
2-[[4-Carboxy-4-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 10030967
2-[[4-Carboxy-4-[[4-[1-(2,4-diaminopteridin-6-yl)propan-2-yl]benzoyl]amino]butyl]carbamoyl]benzoic acid
CID 10460971
2-{4-[2-(2,4-Diamino-pteridin-6-yl)-propyl]-benzoylamino}-pentanedioic acid
CID 14503206

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
The IUPAC name of 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid (CID 10593093) is 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid.
What is the SMILES notation for 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
The canonical SMILES for 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid is CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
The InChIKey is YQGAPVSWXCFUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-2-9(10-3-5-11(6-4-10)16(24)25)7-12-8-20-15-13(21-12)14(18)22-17(19)23-15/h3-6,8-9H,2,7H2,1H3,(H,24,25)(H4,18,19,20,22,23).
What are the key properties of 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid?
4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid has a molecular weight of 338.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic acid is sourced from PubChem (CID 10593093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).