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

C24H19N7OS — CID 46226048

IUPAC3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide
SMILESNC(=O)CCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C24H19N7OS/c25-21(32)5-6-31-12-17(23-18(31)11-27-24(26)29-23)14-7-15-10-28-30-22(15)16(8-14)20-9-13-3-1-2-4-19(13)33-20/h1-4,7-12H,5-6H2,(H2,25,32)(H,28,30)(H2,26,27,29)
InChIKeyZVWDYPREWNIILN-UHFFFAOYSA-N
MW453.53 g/mol
LogP4.31
Rot. Bonds5

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

3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide (PubChem CID 46226048) has the molecular formula C24H19N7OS and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide.

Molecular Properties

Compound Name3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide
PubChem CID46226048
Molecular FormulaC24H19N7OS
Molecular Weight453.53 g/mol
Exact Mass453.14
IUPAC Name3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide
SMILESNC(=O)CCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21
InChIInChI=1S/C24H19N7OS/c25-21(32)5-6-31-12-17(23-18(31)11-27-24(26)29-23)14-7-15-10-28-30-22(15)16(8-14)20-9-13-3-1-2-4-19(13)33-20/h1-4,7-12H,5-6H2,(H2,25,32)(H,28,30)(H2,26,27,29)
InChIKeyZVWDYPREWNIILN-UHFFFAOYSA-N
XLogP4.31
TPSA128.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide?
The IUPAC name of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide (CID 46226048) is 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide.
What is the SMILES notation for 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide?
The canonical SMILES for 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide is NC(=O)CCn1cc(-c2cc(-c3cc4ccccc4s3)c3[nH]ncc3c2)c2nc(N)ncc21.
What is the InChIKey of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide?
The InChIKey is ZVWDYPREWNIILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7OS/c25-21(32)5-6-31-12-17(23-18(31)11-27-24(26)29-23)14-7-15-10-28-30-22(15)16(8-14)20-9-13-3-1-2-4-19(13)33-20/h1-4,7-12H,5-6H2,(H2,25,32)(H,28,30)(H2,26,27,29).
What are the key properties of 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide?
3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide has a molecular weight of 453.53 g/mol, XLogP of 4.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-[7-(1-benzothiophen-2-yl)-1H-indazol-5-yl]pyrrolo[3,2-d]pyrimidin-5-yl]propanamide is sourced from PubChem (CID 46226048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).