3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione

C37H35N7O3 — CID 171069083

About 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione

3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione (PubChem CID 171069083) has the molecular formula C37H35N7O3 and a molecular weight of 625.73 g/mol. Its IUPAC name is 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione
• PubChem CID: 171069083
• Molecular Formula: C37H35N7O3
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.28
• IUPAC Name: 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione
• SMILES: Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CCN(c3c(OC4CCCC4)c(=O)c3=O)CC2)cc1
• InChI: InChI=1S/C37H35N7O3/c38-35-28(11-6-18-39-35)36-41-30-17-16-29(25-7-2-1-3-8-25)40-37(30)44(36)26-14-12-24(13-15-26)23-42-19-21-43(22-20-42)31-32(45)33(46)34(31)47-27-9-4-5-10-27/h1-3,6-8,11-18,27H,4-5,9-10,19-23H2,(H2,38,39)
• InChIKey: BUGSEEAIPFNJBH-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 119.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione (CID 171069083) is 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione is Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(CN2CCN(c3c(OC4CCCC4)c(=O)c3=O)CC2)cc1.

What is the InChIKey of 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione?

The InChIKey is BUGSEEAIPFNJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N7O3/c38-35-28(11-6-18-39-35)36-41-30-17-16-29(25-7-2-1-3-8-25)40-37(30)44(36)26-14-12-24(13-15-26)23-42-19-21-43(22-20-42)31-32(45)33(46)34(31)47-27-9-4-5-10-27/h1-3,6-8,11-18,27H,4-5,9-10,19-23H2,(H2,38,39).

What are the key properties of 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione?

3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione has a molecular weight of 625.73 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperazin-1-yl]-4-cyclopentyloxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 171069083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).