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

C23H16N6O2S — CID 46226037

IUPAC2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid
SMILESNc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CC(=O)O
InChIInChI=1S/C23H16N6O2S/c24-23-25-9-17-22(27-23)16(10-29(17)11-20(30)31)13-5-14-8-26-28-21(14)15(6-13)19-7-12-3-1-2-4-18(12)32-19/h1-10H,11H2,(H,26,28)(H,30,31)(H2,24,25,27)
InChIKeyGTYGWZPPLHEGPU-UHFFFAOYSA-N
MW440.49 g/mol
LogP4.52
Rot. Bonds4

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

2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid (PubChem CID 46226037) has the molecular formula C23H16N6O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid
PubChem CID46226037
Molecular FormulaC23H16N6O2S
Molecular Weight440.49 g/mol
Exact Mass440.11
IUPAC Name2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid
SMILESNc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CC(=O)O
InChIInChI=1S/C23H16N6O2S/c24-23-25-9-17-22(27-23)16(10-29(17)11-20(30)31)13-5-14-8-26-28-21(14)15(6-13)19-7-12-3-1-2-4-18(12)32-19/h1-10H,11H2,(H,26,28)(H,30,31)(H2,24,25,27)
InChIKeyGTYGWZPPLHEGPU-UHFFFAOYSA-N
XLogP4.52
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid (CID 46226037) is 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid is Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CC(=O)O.
What is the InChIKey of 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid?
The InChIKey is GTYGWZPPLHEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N6O2S/c24-23-25-9-17-22(27-23)16(10-29(17)11-20(30)31)13-5-14-8-26-28-21(14)15(6-13)19-7-12-3-1-2-4-18(12)32-19/h1-10H,11H2,(H,26,28)(H,30,31)(H2,24,25,27).
What are the key properties of 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid?
2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid has a molecular weight of 440.49 g/mol, XLogP of 4.52, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 46226037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).