6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid

C17H19N5O3 — CID 59598701

IUPAC6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2cc(Oc3cnc(N)nc3N)c(C(C)C)cc12
InChIInChI=1S/C17H19N5O3/c1-7(2)9-4-10-8(3)14(16(23)24)21-11(10)5-12(9)25-13-6-20-17(19)22-15(13)18/h4-7,21H,1-3H3,(H,23,24)(H4,18,19,20,22)
InChIKeySBZGXAOQBIPTPZ-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.04
Rot. Bonds4

About 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid

6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid (PubChem CID 59598701) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid
PubChem CID59598701
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid
SMILESCc1c(C(=O)O)[nH]c2cc(Oc3cnc(N)nc3N)c(C(C)C)cc12
InChIInChI=1S/C17H19N5O3/c1-7(2)9-4-10-8(3)14(16(23)24)21-11(10)5-12(9)25-13-6-20-17(19)22-15(13)18/h4-7,21H,1-3H3,(H,23,24)(H4,18,19,20,22)
InChIKeySBZGXAOQBIPTPZ-UHFFFAOYSA-N
XLogP3.04
TPSA140.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
CID 663984
(2-Ethylbenzofuro[3,2-d]pyrimidin-4-yl)-L-tryptophan
CID 664982
1-(4-tert-Butyl-phenyl)-3-[4-(4-trifluoromethyl-1H-pyrrol-2-yl)-phenoxy]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 44404735
6-acetamido-4-[(5-methoxy-2-pyridinyl)amino]-1H-indole-2-carboxylic acid
CID 162672170
(2S,4R)-1-(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)-4-[2-oxo-2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 164117739
(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
CID 6549633
2-(benzofuro[3,2-d]pyrimidin-4-ylamino)-3-(1H-indol-3-yl)propanoic acid
CID 2952595
3-(1H-indol-3-yl)-2-((2-methylbenzofuro[3,2-d]pyrimidin-4-yl)amino)propanoic acid
CID 3578529
US12011444, Example 1014
CID 156760101
ethyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
CID 15288322
methyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
CID 15288323
(2R)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)acetic acid
CID 172472360

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid?
The IUPAC name of 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid (CID 59598701) is 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid is Cc1c(C(=O)O)[nH]c2cc(Oc3cnc(N)nc3N)c(C(C)C)cc12.
What is the InChIKey of 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid?
The InChIKey is SBZGXAOQBIPTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-7(2)9-4-10-8(3)14(16(23)24)21-11(10)5-12(9)25-13-6-20-17(19)22-15(13)18/h4-7,21H,1-3H3,(H,23,24)(H4,18,19,20,22).
What are the key properties of 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid?
6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid has a molecular weight of 341.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diaminopyrimidin-5-yl)oxy-3-methyl-5-propan-2-yl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 59598701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).