1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

C22H27N5O3 — CID 69007530

About 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide

1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 69007530) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
• PubChem CID: 69007530
• Molecular Formula: C22H27N5O3
• Molecular Weight: 409.49 g/mol
• Exact Mass: 409.21
• IUPAC Name: 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
• SMILES: CCn1ncc2c(NC3CCOCC3)c(C(=O)NCCc3cccc(O)c3)cnc21
• InChI: InChI=1S/C22H27N5O3/c1-2-27-21-18(14-25-27)20(26-16-7-10-30-11-8-16)19(13-24-21)22(29)23-9-6-15-4-3-5-17(28)12-15/h3-5,12-14,16,28H,2,6-11H2,1H3,(H,23,29)(H,24,26)
• InChIKey: BKIDVCYQGOPSSY-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 101.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.49
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

The IUPAC name of 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide (CID 69007530) is 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide.

What is the SMILES notation for 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

The canonical SMILES for 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is CCn1ncc2c(NC3CCOCC3)c(C(=O)NCCc3cccc(O)c3)cnc21.

What is the InChIKey of 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

The InChIKey is BKIDVCYQGOPSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-2-27-21-18(14-25-27)20(26-16-7-10-30-11-8-16)19(13-24-21)22(29)23-9-6-15-4-3-5-17(28)12-15/h3-5,12-14,16,28H,2,6-11H2,1H3,(H,23,29)(H,24,26).

What are the key properties of 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide?

1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-N-[2-(3-hydroxyphenyl)ethyl]-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 69007530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).