2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid

C21H16N4O3 — CID 2952595

IUPAC2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25)
InChIKeyBJJRLNGOOBKOPX-UHFFFAOYSA-N
MW372.38 g/mol
LogP3.97
Rot. Bonds5

About 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid

2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 2952595) has the molecular formula C21H16N4O3 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID2952595
Molecular FormulaC21H16N4O3
Molecular Weight372.38 g/mol
Exact Mass372.12
IUPAC Name2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncnc2c1oc1ccccc12
InChIInChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25)
InChIKeyBJJRLNGOOBKOPX-UHFFFAOYSA-N
XLogP3.97
TPSA104.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

4-(4-(cyclopentyloxy)-5-(2-methylbenzo[d]oxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-ylamino)-N-(2-hydroxyethyl)-3-methoxybenzamide
CID 90285039
2-methyl-N-(4-methylphenyl)-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 1414940
N-(sec-butyl)-2-methylbenzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 16682334
N-Phenyl[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 621402
5-[(1R)-2-amino-1-phenylethoxy]-2-(furan-3-yl)-3-{1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine
CID 71581423
4-Methoxy-3-[4-(2-methyl-imidazo[4,5-c]pyridin-1-ylmethyl)-benzoyl]-1H-indole-2-carboxylic acid methyl ester
CID 11797983
(S)-2-((2-ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino)-3-methylbutanoic acid
CID 7529757
(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)butanoic acid
CID 7547931
N-(2-methoxyethyl)-2-phenylbenzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 16682474
2-ethyl-N-(2-methoxyphenyl)benzofuro[3,2-d]pyrimidin-4-amine hydrochloride
CID 24747356
4-((2-Ethylbenzofuro[3,2-d]pyrimidin-4-yl)amino)phenol hydrochloride
CID 24747665
4-(Benzofuro[3,2-d]pyrimidin-4-ylamino)phenol hydrochloride
CID 24761188

Frequently Asked Questions

What is the IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid (CID 2952595) is 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ncnc2c1oc1ccccc12.
What is the InChIKey of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is BJJRLNGOOBKOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O3/c26-21(27)16(9-12-10-22-15-7-3-1-5-13(12)15)25-20-19-18(23-11-24-20)14-6-2-4-8-17(14)28-19/h1-8,10-11,16,22H,9H2,(H,26,27)(H,23,24,25).
What are the key properties of 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid?
2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 372.38 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2952595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).