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

C21H14N6S — CID 46224696

IUPAC7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNc1ncc2[nH]cc(-c3cc(-c4cc5ccccc5s4)c4[nH]ncc4c3)c2n1
InChIInChI=1S/C21H14N6S/c22-21-24-10-16-20(26-21)15(9-23-16)12-5-13-8-25-27-19(13)14(6-12)18-7-11-3-1-2-4-17(11)28-18/h1-10,23H,(H,25,27)(H2,22,24,26)
InChIKeyUFEDSAVXRGQCQV-UHFFFAOYSA-N
MW382.45 g/mol
LogP4.97
Rot. Bonds2

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

7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 46224696) has the molecular formula C21H14N6S and a molecular weight of 382.45 g/mol. Its IUPAC name is 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID46224696
Molecular FormulaC21H14N6S
Molecular Weight382.45 g/mol
Exact Mass382.10
IUPAC Name7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNc1ncc2[nH]cc(-c3cc(-c4cc5ccccc5s4)c4[nH]ncc4c3)c2n1
InChIInChI=1S/C21H14N6S/c22-21-24-10-16-20(26-21)15(9-23-16)12-5-13-8-25-27-19(13)14(6-12)18-7-11-3-1-2-4-17(11)28-18/h1-10,23H,(H,25,27)(H2,22,24,26)
InChIKeyUFEDSAVXRGQCQV-UHFFFAOYSA-N
XLogP4.97
TPSA96.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine (CID 46224696) is 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine is Nc1ncc2[nH]cc(-c3cc(-c4cc5ccccc5s4)c4[nH]ncc4c3)c2n1.
What is the InChIKey of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is UFEDSAVXRGQCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N6S/c22-21-24-10-16-20(26-21)15(9-23-16)12-5-13-8-25-27-19(13)14(6-12)18-7-11-3-1-2-4-17(11)28-18/h1-10,23H,(H,25,27)(H2,22,24,26).
What are the key properties of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine?
7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 382.45 g/mol, XLogP of 4.97, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5H-pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 46224696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).