(2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide

C35H33N9 — CID 174285520

About (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide

(2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide (PubChem CID 174285520) has the molecular formula C35H33N9 and a molecular weight of 579.71 g/mol. Its IUPAC name is (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide.

Molecular Properties

• Compound Name: (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide
• PubChem CID: 174285520
• Molecular Formula: C35H33N9
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.29
• IUPAC Name: (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide
• SMILES: C=C/C(C#N)=C\C(N)=N\C1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1
• InChI: InChI=1S/C35H33N9/c1-2-24(22-36)21-32(37)40-27-16-19-43(20-17-27)23-25-10-12-28(13-11-25)44-34(29-9-6-18-39-33(29)38)42-31-15-14-30(41-35(31)44)26-7-4-3-5-8-26/h2-15,18,21,27H,1,16-17,19-20,23H2,(H2,37,40)(H2,38,39)/b24-21+
• InChIKey: ZPFNXPFPICSGBM-DARPEHSRSA-N
• XLogP: 5.69
• TPSA: 135.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide?

The IUPAC name of (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide (CID 174285520) is (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide.

What is the SMILES notation for (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide?

The canonical SMILES for (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide is C=C/C(C#N)=C\C(N)=N\C1CCN(Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)CC1.

What is the InChIKey of (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide?

The InChIKey is ZPFNXPFPICSGBM-DARPEHSRSA-N. The full InChI is InChI=1S/C35H33N9/c1-2-24(22-36)21-32(37)40-27-16-19-43(20-17-27)23-25-10-12-28(13-11-25)44-34(29-9-6-18-39-33(29)38)42-31-15-14-30(41-35(31)44)26-7-4-3-5-8-26/h2-15,18,21,27H,1,16-17,19-20,23H2,(H2,37,40)(H2,38,39)/b24-21+.

What are the key properties of (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide?

(2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide has a molecular weight of 579.71 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N'-[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]-3-cyanopenta-2,4-dienimidamide is sourced from PubChem (CID 174285520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).