7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine

C24H20N6S — CID 46226038

IUPAC7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCC(C)n1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C24H20N6S/c1-13(2)30-12-18(23-19(30)11-26-24(25)28-23)15-7-16-10-27-29-22(16)17(8-15)21-9-14-5-3-4-6-20(14)31-21/h3-13H,1-2H3,(H,27,29)(H2,25,26,28)
InChIKeyPHVKYRWCTDTIMS-UHFFFAOYSA-N
MW424.53 g/mol
LogP6.02
Rot. Bonds3

About 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine

7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 46226038) has the molecular formula C24H20N6S and a molecular weight of 424.53 g/mol. Its IUPAC name is 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID46226038
Molecular FormulaC24H20N6S
Molecular Weight424.53 g/mol
Exact Mass424.15
IUPAC Name7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine
SMILESCC(C)n1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C24H20N6S/c1-13(2)30-12-18(23-19(30)11-26-24(25)28-23)15-7-16-10-27-29-22(16)17(8-15)21-9-14-5-3-4-6-20(14)31-21/h3-13H,1-2H3,(H,27,29)(H2,25,26,28)
InChIKeyPHVKYRWCTDTIMS-UHFFFAOYSA-N
XLogP6.02
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine (CID 46226038) is 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine is CC(C)n1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21.
What is the InChIKey of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is PHVKYRWCTDTIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6S/c1-13(2)30-12-18(23-19(30)11-26-24(25)28-23)15-7-16-10-27-29-22(16)17(8-15)21-9-14-5-3-4-6-20(14)31-21/h3-13H,1-2H3,(H,27,29)(H2,25,26,28).
What are the key properties of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine?
7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 424.53 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-propan-2-ylpyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 46226038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).