3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C34H40N14O4 — CID 171447161

About 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 171447161) has the molecular formula C34H40N14O4 and a molecular weight of 708.79 g/mol. Its IUPAC name is 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• PubChem CID: 171447161
• Molecular Formula: C34H40N14O4
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.34
• IUPAC Name: 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
• SMILES: CC/N=C(/C=C(\N)CC)C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(CC)nn2CC)nc2cc(C(N)=O)cnc21
• InChI: InChI=1S/C34H40N14O4/c1-5-21(35)15-25(38-7-3)31(51)43-33-41-23-13-19(27(36)49)17-39-29(23)46(33)11-9-10-12-47-30-24(14-20(18-40-30)28(37)50)42-34(47)44-32(52)26-16-22(6-2)45-48(26)8-4/h9-10,13-18H,5-8,11-12,35H2,1-4H3,(H2,36,49)(H2,37,50)(H,41,43,51)(H,42,44,52)/b10-9+,21-15-,38-25-
• InChIKey: NMKNLTYVMWPXKX-GQPFIUPMSA-N
• XLogP: 2.31
• TPSA: 262.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The IUPAC name of 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 171447161) is 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The canonical SMILES for 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is CC/N=C(/C=C(\N)CC)C(=O)Nc1nc2cc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2cc(CC)nn2CC)nc2cc(C(N)=O)cnc21.

What is the InChIKey of 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

The InChIKey is NMKNLTYVMWPXKX-GQPFIUPMSA-N. The full InChI is InChI=1S/C34H40N14O4/c1-5-21(35)15-25(38-7-3)31(51)43-33-41-23-13-19(27(36)49)17-39-29(23)46(33)11-9-10-12-47-30-24(14-20(18-40-30)28(37)50)42-34(47)44-32(52)26-16-22(6-2)45-48(26)8-4/h9-10,13-18H,5-8,11-12,35H2,1-4H3,(H2,36,49)(H2,37,50)(H,41,43,51)(H,42,44,52)/b10-9+,21-15-,38-25-.

What are the key properties of 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?

3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 708.79 g/mol, XLogP of 2.31, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-4-[2-[[(Z)-4-amino-2-ethyliminohex-3-enoyl]amino]-6-carbamoylimidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(1,3-diethylpyrazole-5-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 171447161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).