1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

C30H27N7O2S — CID 137311016

About 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137311016) has the molecular formula C30H27N7O2S and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137311016
• Molecular Formula: C30H27N7O2S
• Molecular Weight: 549.66 g/mol
• Exact Mass: 549.19
• IUPAC Name: 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)s1
• InChI: InChI=1S/C30H27N7O2S/c1-18(38)26-4-5-27(40-26)29-22-14-25(34-24(22)6-7-32-29)28-23-13-20(16-33-30(23)36-35-28)19-12-21(17-31-15-19)39-11-10-37-8-2-3-9-37/h4-7,12-17,34H,2-3,8-11H2,1H3,(H,33,35,36)
• InChIKey: ARIYDJUDFWGNBV-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 112.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137311016) is 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2nccc3[nH]c(-c4[nH]nc5ncc(-c6cncc(OCCN7CCCC7)c6)cc45)cc23)s1.

What is the InChIKey of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is ARIYDJUDFWGNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2S/c1-18(38)26-4-5-27(40-26)29-22-14-25(34-24(22)6-7-32-29)28-23-13-20(16-33-30(23)36-35-28)19-12-21(17-31-15-19)39-11-10-37-8-2-3-9-37/h4-7,12-17,34H,2-3,8-11H2,1H3,(H,33,35,36).

What are the key properties of 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 549.66 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137311016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).