4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol

C17H16N4O — CID 167714236

IUPAC4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIInChI=1S/C17H16N4O/c1-17(2,22)7-5-11-3-4-14-12(9-11)13(10-20-14)15-6-8-19-16(18)21-15/h3-4,6,8-10,20,22H,1-2H3,(H2,18,19,21)
InChIKeyYYAZUVAPGBAUDQ-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.33
Rot. Bonds1

About 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol

4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 167714236) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID167714236
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol
SMILESCC(C)(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIInChI=1S/C17H16N4O/c1-17(2,22)7-5-11-3-4-14-12(9-11)13(10-20-14)15-6-8-19-16(18)21-15/h3-4,6,8-10,20,22H,1-2H3,(H2,18,19,21)
InChIKeyYYAZUVAPGBAUDQ-UHFFFAOYSA-N
XLogP2.33
TPSA87.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol (CID 167714236) is 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol is CC(C)(O)C#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1.
What is the InChIKey of 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is YYAZUVAPGBAUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-17(2,22)7-5-11-3-4-14-12(9-11)13(10-20-14)15-6-8-19-16(18)21-15/h3-4,6,8-10,20,22H,1-2H3,(H2,18,19,21).
What are the key properties of 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol?
4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 292.34 g/mol, XLogP of 2.33, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminopyrimidin-4-yl)-1H-indol-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 167714236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).