3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane

C36H35N7O4 — CID 171069131

About 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane

3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane (PubChem CID 171069131) has the molecular formula C36H35N7O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane.

Molecular Properties

• Compound Name: 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane
• PubChem CID: 171069131
• Molecular Formula: C36H35N7O4
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.28
• IUPAC Name: 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane
• SMILES: CC.COc1c(NC2CCN(C(=O)c3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)c(=O)c1=O
• InChI: InChI=1S/C34H29N7O4.C2H6/c1-45-30-27(28(42)29(30)43)37-22-15-18-40(19-16-22)34(44)21-9-11-23(12-10-21)41-32(24-8-5-17-36-31(24)35)39-26-14-13-25(38-33(26)41)20-6-3-2-4-7-20;1-2/h2-14,17,22,37H,15-16,18-19H2,1H3,(H2,35,36);1-2H3
• InChIKey: VSRUBKWDYYETHG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 145.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
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-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane?

The IUPAC name of 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane (CID 171069131) is 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane.

What is the SMILES notation for 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane?

The canonical SMILES for 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane is CC.COc1c(NC2CCN(C(=O)c3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)c(=O)c1=O.

What is the InChIKey of 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane?

The InChIKey is VSRUBKWDYYETHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N7O4.C2H6/c1-45-30-27(28(42)29(30)43)37-22-15-18-40(19-16-22)34(44)21-9-11-23(12-10-21)41-32(24-8-5-17-36-31(24)35)39-26-14-13-25(38-33(26)41)20-6-3-2-4-7-20;1-2/h2-14,17,22,37H,15-16,18-19H2,1H3,(H2,35,36);1-2H3.

What are the key properties of 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane?

3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane has a molecular weight of 629.72 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]benzoyl]piperidin-4-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione;ethane is sourced from PubChem (CID 171069131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).