2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

C29H31N7O3 — CID 59836082

About 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone

2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 59836082) has the molecular formula C29H31N7O3 and a molecular weight of 525.61 g/mol. Its IUPAC name is 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
• PubChem CID: 59836082
• Molecular Formula: C29H31N7O3
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.25
• IUPAC Name: 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
• SMILES: COc1ccccc1-c1[nH]nc2ncc(-c3cncc(C(=O)N4CCN(CC(=O)N5CCCC5)CC4)c3)cc12
• InChI: InChI=1S/C29H31N7O3/c1-39-25-7-3-2-6-23(25)27-24-15-21(18-31-28(24)33-32-27)20-14-22(17-30-16-20)29(38)36-12-10-34(11-13-36)19-26(37)35-8-4-5-9-35/h2-3,6-7,14-18H,4-5,8-13,19H2,1H3,(H,31,32,33)
• InChIKey: VMZHYOHGGSOMFT-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The IUPAC name of 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone (CID 59836082) is 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone.

What is the SMILES notation for 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The canonical SMILES for 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is COc1ccccc1-c1[nH]nc2ncc(-c3cncc(C(=O)N4CCN(CC(=O)N5CCCC5)CC4)c3)cc12.

What is the InChIKey of 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

The InChIKey is VMZHYOHGGSOMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O3/c1-39-25-7-3-2-6-23(25)27-24-15-21(18-31-28(24)33-32-27)20-14-22(17-30-16-20)29(38)36-12-10-34(11-13-36)19-26(37)35-8-4-5-9-35/h2-3,6-7,14-18H,4-5,8-13,19H2,1H3,(H,31,32,33).

What are the key properties of 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone?

2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 525.61 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridine-3-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 59836082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).