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

C30H35ClN14O6 — CID 68537137

IUPACbis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.Cl.O.O
InChIInChI=1S/2C15H15N7O2.ClH.2H2O/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;2*1H2
InChIKeyDVVDBOGQAZETLU-UHFFFAOYSA-N
MW723.16 g/mol
LogP0.61
Rot. Bonds8

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

bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride (PubChem CID 68537137) has the molecular formula C30H35ClN14O6 and a molecular weight of 723.16 g/mol. Its IUPAC name is bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride.

Molecular Properties

Compound Namebis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride
PubChem CID68537137
Molecular FormulaC30H35ClN14O6
Molecular Weight723.16 g/mol
Exact Mass722.26
IUPAC Namebis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride
SMILESCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1.Cl.O.O
InChIInChI=1S/2C15H15N7O2.ClH.2H2O/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;2*1H2
InChIKeyDVVDBOGQAZETLU-UHFFFAOYSA-N
XLogP0.61
TPSA351.28 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.16
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride?
The IUPAC name of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride (CID 68537137) is bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride.
What is the SMILES notation for bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride?
The canonical SMILES for bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;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.O.O.
What is the InChIKey of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride?
The InChIKey is DVVDBOGQAZETLU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N7O2.ClH.2H2O/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;2*1H2.
What are the key properties of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride?
bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);dihydrate;hydrochloride has a molecular weight of 723.16 g/mol, XLogP of 0.61, 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);dihydrate;hydrochloride is sourced from PubChem (CID 68537137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).