7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine

C28H27N7S — CID 46224698

IUPAC7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC1CCNCC1
InChIInChI=1S/C28H27N7S/c29-28-31-15-23-27(33-28)22(16-35(23)10-7-17-5-8-30-9-6-17)19-11-20-14-32-34-26(20)21(12-19)25-13-18-3-1-2-4-24(18)36-25/h1-4,11-17,30H,5-10H2,(H,32,34)(H2,29,31,33)
InChIKeyUSFSEVLTPLUQBS-UHFFFAOYSA-N
MW493.64 g/mol
LogP5.83
Rot. Bonds5

About 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine

7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine (PubChem CID 46224698) has the molecular formula C28H27N7S and a molecular weight of 493.64 g/mol. Its IUPAC name is 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine
PubChem CID46224698
Molecular FormulaC28H27N7S
Molecular Weight493.64 g/mol
Exact Mass493.20
IUPAC Name7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine
SMILESNc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC1CCNCC1
InChIInChI=1S/C28H27N7S/c29-28-31-15-23-27(33-28)22(16-35(23)10-7-17-5-8-30-9-6-17)19-11-20-14-32-34-26(20)21(12-19)25-13-18-3-1-2-4-24(18)36-25/h1-4,11-17,30H,5-10H2,(H,32,34)(H2,29,31,33)
InChIKeyUSFSEVLTPLUQBS-UHFFFAOYSA-N
XLogP5.83
TPSA97.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.64
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine (CID 46224698) is 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine is Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC1CCNCC1.
What is the InChIKey of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine?
The InChIKey is USFSEVLTPLUQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7S/c29-28-31-15-23-27(33-28)22(16-35(23)10-7-17-5-8-30-9-6-17)19-11-20-14-32-34-26(20)21(12-19)25-13-18-3-1-2-4-24(18)36-25/h1-4,11-17,30H,5-10H2,(H,32,34)(H2,29,31,33).
What are the key properties of 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine?
7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine has a molecular weight of 493.64 g/mol, XLogP of 5.83, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]-5-(2-piperidin-4-ylethyl)pyrrolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 46224698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).