bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride

C30H31ClN14O4 — CID 66957731

IUPACbis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/2C15H15N7O2.ClH/c2*1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;/h2*2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);1H
InChIKeyWWFYKUISNIJHNQ-UHFFFAOYSA-N
MW687.12 g/mol
LogP2.26
Rot. Bonds8

About bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride

bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride (PubChem CID 66957731) has the molecular formula C30H31ClN14O4 and a molecular weight of 687.12 g/mol. Its IUPAC name is bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride.

Molecular Properties

Compound Namebis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride
PubChem CID66957731
Molecular FormulaC30H31ClN14O4
Molecular Weight687.12 g/mol
Exact Mass686.23
IUPAC Namebis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.Cl
InChIInChI=1S/2C15H15N7O2.ClH/c2*1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;/h2*2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);1H
InChIKeyWWFYKUISNIJHNQ-UHFFFAOYSA-N
XLogP2.26
TPSA288.28 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.12
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride?
The IUPAC name of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride (CID 66957731) is bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride.
What is the SMILES notation for bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride?
The canonical SMILES for bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.Cl.
What is the InChIKey of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride?
The InChIKey is WWFYKUISNIJHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N7O2.ClH/c2*1-22(10-4-2-8(3-5-10)14(23)24)7-9-6-18-13-11(19-9)12(16)20-15(17)21-13;/h2*2-6H,7H2,1H3,(H,23,24)(H4,16,17,18,20,21);1H.
What are the key properties of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride?
bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride has a molecular weight of 687.12 g/mol, XLogP of 2.26, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);hydrochloride is sourced from PubChem (CID 66957731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).