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

C30H39ClN14O8 — CID 131727188

IUPACbis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;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.O.O
InChIInChI=1S/2C15H15N7O2.ClH.4H2O/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;4*1H2
InChIKeyGKIADACZQYKEHJ-UHFFFAOYSA-N
MW759.19 g/mol
LogP-1.04
Rot. Bonds8

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

bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride (PubChem CID 131727188) has the molecular formula C30H39ClN14O8 and a molecular weight of 759.19 g/mol. Its IUPAC name is bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride.

Molecular Properties

Compound Namebis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride
PubChem CID131727188
Molecular FormulaC30H39ClN14O8
Molecular Weight759.19 g/mol
Exact Mass758.28
IUPAC Namebis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;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.O.O
InChIInChI=1S/2C15H15N7O2.ClH.4H2O/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;4*1H2
InChIKeyGKIADACZQYKEHJ-UHFFFAOYSA-N
XLogP-1.04
TPSA414.28 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.19
LogP ≤ 5-1.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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Related Compounds

Talotrexin
CID 130731
Deoxyaminopteroic Acid
CID 72441
Benzoic acid,2-[[[(4S)-4-carboxy-4-[[4-[[(2,4-diamino-6-pteridinyl)methyl]amino]benzoyl]amino]butyl]amino]carbonyl]-
CID 360682
5-Benzoylamino-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentanoic acid
CID 14083095
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
Methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate
CID 146675128
N-(5-Carboxy-5-{4-[(2,4-diamino-pteridin-6-ylmethyl)-amino]-benzoylamino}-pentyl)-phthalamic acid
CID 381234
4-[12-(4-Carboxy-4-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyrylamino)-dodecylcarbamoyl]-2-{4-[(2,4-diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-butyric acid
CID 44327567
Methyl 1-[4-[benzyl-[(2,4-diaminopteridin-6-yl)methyl]amino]benzoyl]piperidine-4-carboxylate
CID 168282583
4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic Acid
CID 10593093
1-[4-[(2,4-Diaminopteridin-6-yl)methylamino]benzoyl]piperidine-4-carboxylic acid
CID 44137255

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride?
The IUPAC name of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride (CID 131727188) is bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride.
What is the SMILES notation for bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride?
The canonical SMILES for bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;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.O.O.
What is the InChIKey of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride?
The InChIKey is GKIADACZQYKEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N7O2.ClH.4H2O/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;4*1H2.
What are the key properties of bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride?
bis(4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoic acid);tetrahydrate;hydrochloride has a molecular weight of 759.19 g/mol, XLogP of -1.04, 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);tetrahydrate;hydrochloride is sourced from PubChem (CID 131727188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).