3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid

C23H22N6O2 — CID 127036632

IUPAC3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(N2CCc3ccccc3C2)cc(-n2cc3ccccc3n2)n1
InChIInChI=1S/C23H22N6O2/c30-22(31)9-11-24-23-25-20(28-12-10-16-5-1-2-6-17(16)14-28)13-21(26-23)29-15-18-7-3-4-8-19(18)27-29/h1-8,13,15H,9-12,14H2,(H,30,31)(H,24,25,26)
InChIKeyQETJYHWPQGQNPY-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.26
Rot. Bonds6

About 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid

3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid (PubChem CID 127036632) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid
PubChem CID127036632
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(N2CCc3ccccc3C2)cc(-n2cc3ccccc3n2)n1
InChIInChI=1S/C23H22N6O2/c30-22(31)9-11-24-23-25-20(28-12-10-16-5-1-2-6-17(16)14-28)13-21(26-23)29-15-18-7-3-4-8-19(18)27-29/h1-8,13,15H,9-12,14H2,(H,30,31)(H,24,25,26)
InChIKeyQETJYHWPQGQNPY-UHFFFAOYSA-N
XLogP3.26
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid (CID 127036632) is 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(N2CCc3ccccc3C2)cc(-n2cc3ccccc3n2)n1.
What is the InChIKey of 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid?
The InChIKey is QETJYHWPQGQNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2/c30-22(31)9-11-24-23-25-20(28-12-10-16-5-1-2-6-17(16)14-28)13-21(26-23)29-15-18-7-3-4-8-19(18)27-29/h1-8,13,15H,9-12,14H2,(H,30,31)(H,24,25,26).
What are the key properties of 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid?
3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid has a molecular weight of 414.47 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-indazol-2-ylpyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127036632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).