3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid

C24H24N6O2 — CID 127037026

IUPAC3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2cc3ccccc3n2)n1
InChIInChI=1S/C24H24N6O2/c31-23(32)9-12-25-24-26-21(29-13-10-17-5-1-2-6-18(17)11-14-29)15-22(27-24)30-16-19-7-3-4-8-20(19)28-30/h1-8,15-16H,9-14H2,(H,31,32)(H,25,26,27)
InChIKeyLDTKZCYBURIJJH-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.31
Rot. Bonds6

About 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127037026) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127037026
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2cc3ccccc3n2)n1
InChIInChI=1S/C24H24N6O2/c31-23(32)9-12-25-24-26-21(29-13-10-17-5-1-2-6-18(17)11-14-29)15-22(27-24)30-16-19-7-3-4-8-20(19)28-30/h1-8,15-16H,9-14H2,(H,31,32)(H,25,26,27)
InChIKeyLDTKZCYBURIJJH-UHFFFAOYSA-N
XLogP3.31
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127037026) is 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(N2CCc3ccccc3CC2)cc(-n2cc3ccccc3n2)n1.
What is the InChIKey of 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is LDTKZCYBURIJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c31-23(32)9-12-25-24-26-21(29-13-10-17-5-1-2-6-18(17)11-14-29)15-22(27-24)30-16-19-7-3-4-8-20(19)28-30/h1-8,15-16H,9-14H2,(H,31,32)(H,25,26,27).
What are the key properties of 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 428.50 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-indazol-2-yl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127037026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).