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

C23H19N7S — CID 46224684

IUPAC5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C23H19N7S/c24-5-6-30-12-17(22-18(30)11-26-23(25)28-22)14-7-15-10-27-29-21(15)16(8-14)20-9-13-3-1-2-4-19(13)31-20/h1-4,7-12H,5-6,24H2,(H,27,29)(H2,25,26,28)
InChIKeyJPOSFPUHBHRUAX-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.40
Rot. Bonds4

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

5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 46224684) has the molecular formula C23H19N7S and a molecular weight of 425.52 g/mol. Its IUPAC name is 5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID46224684
Molecular FormulaC23H19N7S
Molecular Weight425.52 g/mol
Exact Mass425.14
IUPAC Name5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C23H19N7S/c24-5-6-30-12-17(22-18(30)11-26-23(25)28-22)14-7-15-10-27-29-21(15)16(8-14)20-9-13-3-1-2-4-19(13)31-20/h1-4,7-12H,5-6,24H2,(H,27,29)(H2,25,26,28)
InChIKeyJPOSFPUHBHRUAX-UHFFFAOYSA-N
XLogP4.40
TPSA111.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine (CID 46224684) is 5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine is NCCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21.
What is the InChIKey of 5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is JPOSFPUHBHRUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7S/c24-5-6-30-12-17(22-18(30)11-26-23(25)28-22)14-7-15-10-27-29-21(15)16(8-14)20-9-13-3-1-2-4-19(13)31-20/h1-4,7-12H,5-6,24H2,(H,27,29)(H2,25,26,28).
What are the key properties of 5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine?
5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 425.52 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 46224684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).