4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride

C16H17ClN6O2S — CID 54604255

IUPAC4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride
SMILESCSc1nc(N)nc2ncc(CN(C)c3ccc(C(=O)O)cc3)nc12.Cl
InChIInChI=1S/C16H16N6O2S.ClH/c1-22(11-5-3-9(4-6-11)15(23)24)8-10-7-18-13-12(19-10)14(25-2)21-16(17)20-13;/h3-7H,8H2,1-2H3,(H,23,24)(H2,17,18,20,21);1H
InChIKeyOVZQXUOGEDRJSL-UHFFFAOYSA-N
MW392.87 g/mol
LogP2.48
Rot. Bonds5

About 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride

4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride (PubChem CID 54604255) has the molecular formula C16H17ClN6O2S and a molecular weight of 392.87 g/mol. Its IUPAC name is 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride
PubChem CID54604255
Molecular FormulaC16H17ClN6O2S
Molecular Weight392.87 g/mol
Exact Mass392.08
IUPAC Name4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride
SMILESCSc1nc(N)nc2ncc(CN(C)c3ccc(C(=O)O)cc3)nc12.Cl
InChIInChI=1S/C16H16N6O2S.ClH/c1-22(11-5-3-9(4-6-11)15(23)24)8-10-7-18-13-12(19-10)14(25-2)21-16(17)20-13;/h3-7H,8H2,1-2H3,(H,23,24)(H2,17,18,20,21);1H
InChIKeyOVZQXUOGEDRJSL-UHFFFAOYSA-N
XLogP2.48
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Deoxyaminopteroic Acid
CID 72441
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
4-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 697299
Methyl 4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}benzoate
CID 281163
4-[[4-(2,7-Dimethylimidazo[1,2-a]pyridin-3-yl)-2-thiazolyl]amino]benzoic Acid
CID 1117208
3-(Isopropyl(methyl)amino)-2-(pyridin-3-yl)quinoxaline-6-carboxylic acid
CID 67041931
Ethyl 4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoate
CID 393093
4-(5-Allyl-6-methyl-2-(pyridin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54586990
4-[[2-(4-Pyridyl)quinazolin-4-yl]amino]benzoic acid
CID 127028392
4-[{2-[2,4-Bis(acetylamino)pteridin-6-yl]ethyl}(methyl)amino]benzoic acid
CID 282519
Benzoic acid, 4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)-3,5-dimethyl-
CID 283187
4-(n-(2,4-diamino-6-pteridinylmethyl)amino)benzoic acid sodium salt
CID 3649384

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride?
The IUPAC name of 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride (CID 54604255) is 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride?
The canonical SMILES for 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride is CSc1nc(N)nc2ncc(CN(C)c3ccc(C(=O)O)cc3)nc12.Cl.
What is the InChIKey of 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride?
The InChIKey is OVZQXUOGEDRJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S.ClH/c1-22(11-5-3-9(4-6-11)15(23)24)8-10-7-18-13-12(19-10)14(25-2)21-16(17)20-13;/h3-7H,8H2,1-2H3,(H,23,24)(H2,17,18,20,21);1H.
What are the key properties of 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride?
4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride has a molecular weight of 392.87 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-methylsulfanylpteridin-6-yl)methyl-methylamino]benzoic acid;hydrochloride is sourced from PubChem (CID 54604255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).