1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid

C16H15N7O2 — CID 10616902

IUPAC1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid
SMILESNc1nc(N)c2nc(CN3CCc4cc(C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C16H15N7O2/c17-13-12-14(22-16(18)21-13)19-6-10(20-12)7-23-4-3-8-5-9(15(24)25)1-2-11(8)23/h1-2,5-6H,3-4,7H2,(H,24,25)(H4,17,18,19,21,22)
InChIKeySMRLMEFAGUHFTK-UHFFFAOYSA-N
MW337.34 g/mol
LogP0.85
Rot. Bonds3

About 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid

1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid (PubChem CID 10616902) has the molecular formula C16H15N7O2 and a molecular weight of 337.34 g/mol. Its IUPAC name is 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid
PubChem CID10616902
Molecular FormulaC16H15N7O2
Molecular Weight337.34 g/mol
Exact Mass337.13
IUPAC Name1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid
SMILESNc1nc(N)c2nc(CN3CCc4cc(C(=O)O)ccc43)cnc2n1
InChIInChI=1S/C16H15N7O2/c17-13-12-14(22-16(18)21-13)19-6-10(20-12)7-23-4-3-8-5-9(15(24)25)1-2-11(8)23/h1-2,5-6H,3-4,7H2,(H,24,25)(H4,17,18,19,21,22)
InChIKeySMRLMEFAGUHFTK-UHFFFAOYSA-N
XLogP0.85
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-(2-Amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)benzoic acid
CID 705209
Deoxyaminopteroic Acid
CID 72441
4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
3-[N-(2-carboxybenzyl)-5-indolyl]methyl-5,7-dimethyl-2-ethyl-3H-imidazo[4,5-b]pyridine
CID 10048776
4-(4-(Pyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-ylamino)benzoic acid
CID 10308706
4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic Acid
CID 10593093
2-[[1-[(2,4-Diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carbonyl]amino]hexanedioic acid
CID 10600770
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
2-Imidazol-1-ylmethyl-3-methyl-1H-indole-5-carboxylic acid
CID 13663101
2-Imidazol-1-ylmethyl-1,3-dimethyl-1H-indole-5-carboxylic acid
CID 13663102

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid?
The IUPAC name of 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid (CID 10616902) is 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid.
What is the SMILES notation for 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid?
The canonical SMILES for 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid is Nc1nc(N)c2nc(CN3CCc4cc(C(=O)O)ccc43)cnc2n1.
What is the InChIKey of 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid?
The InChIKey is SMRLMEFAGUHFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N7O2/c17-13-12-14(22-16(18)21-13)19-6-10(20-12)7-23-4-3-8-5-9(15(24)25)1-2-11(8)23/h1-2,5-6H,3-4,7H2,(H,24,25)(H4,17,18,19,21,22).
What are the key properties of 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid?
1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid has a molecular weight of 337.34 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-diaminopteridin-6-yl)methyl]-2,3-dihydroindole-5-carboxylic acid is sourced from PubChem (CID 10616902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).