3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione

C₃₅H₃₅N₇O₂ — CID 171068733

About 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione

3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione (PubChem CID 171068733) has the molecular formula C₃₅H₃₅N₇O₂ and a molecular weight of 585.71 g/mol. Its IUPAC name is 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione
• PubChem CID: 171068733
• Molecular Formula: C₃₅H₃₅N₇O₂
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.29
• IUPAC Name: 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione
• SMILES: CCc1c(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C6=CCCC=C6)nc54)cc3)CC2)c(=O)c1=O
• InChI: InChI=1S/C35H35N7O2/c1-2-26-30(32(44)31(26)43)38-24-16-19-41(20-17-24)21-22-10-12-25(13-11-22)42-34(27-9-6-18-37-33(27)36)40-29-15-14-28(39-35(29)42)23-7-4-3-5-8-23/h4,6-15,18,24,38H,2-3,5,16-17,19-21H2,1H3,(H2,36,37)
• InChIKey: GGEJMLLYWGPWIE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione (CID 171068733) is 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione is CCc1c(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C6=CCCC=C6)nc54)cc3)CC2)c(=O)c1=O.

What is the InChIKey of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione?

The InChIKey is GGEJMLLYWGPWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O2/c1-2-26-30(32(44)31(26)43)38-24-16-19-41(20-17-24)21-22-10-12-25(13-11-22)42-34(27-9-6-18-37-33(27)36)40-29-15-14-28(39-35(29)42)23-7-4-3-5-8-23/h4,6-15,18,24,38H,2-3,5,16-17,19-21H2,1H3,(H2,36,37).

What are the key properties of 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione?

3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione has a molecular weight of 585.71 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-cyclohexa-1,5-dien-1-ylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]-4-ethylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 171068733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171068733 — identifiers, structure, computed properties (public domain)

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