3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid

C24H18N6O2S — CID 46226047

IUPAC3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid
SMILESNc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC(=O)O
InChIInChI=1S/C24H18N6O2S/c25-24-26-11-18-23(28-24)17(12-30(18)6-5-21(31)32)14-7-15-10-27-29-22(15)16(8-14)20-9-13-3-1-2-4-19(13)33-20/h1-4,7-12H,5-6H2,(H,27,29)(H,31,32)(H2,25,26,28)
InChIKeyVLYGLHMZWHBDED-UHFFFAOYSA-N
MW454.52 g/mol
LogP4.91
Rot. Bonds5

About 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid

3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid (PubChem CID 46226047) has the molecular formula C24H18N6O2S and a molecular weight of 454.52 g/mol. Its IUPAC name is 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid
PubChem CID46226047
Molecular FormulaC24H18N6O2S
Molecular Weight454.52 g/mol
Exact Mass454.12
IUPAC Name3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid
SMILESNc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC(=O)O
InChIInChI=1S/C24H18N6O2S/c25-24-26-11-18-23(28-24)17(12-30(18)6-5-21(31)32)14-7-15-10-27-29-22(15)16(8-14)20-9-13-3-1-2-4-19(13)33-20/h1-4,7-12H,5-6H2,(H,27,29)(H,31,32)(H2,25,26,28)
InChIKeyVLYGLHMZWHBDED-UHFFFAOYSA-N
XLogP4.91
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid (CID 46226047) is 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid is Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC(=O)O.
What is the InChIKey of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid?
The InChIKey is VLYGLHMZWHBDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O2S/c25-24-26-11-18-23(28-24)17(12-30(18)6-5-21(31)32)14-7-15-10-27-29-22(15)16(8-14)20-9-13-3-1-2-4-19(13)33-20/h1-4,7-12H,5-6H2,(H,27,29)(H,31,32)(H2,25,26,28).
What are the key properties of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid?
3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid has a molecular weight of 454.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 46226047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).