N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C28H32N8 — CID 145034985

About N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 145034985) has the molecular formula C28H32N8 and a molecular weight of 480.62 g/mol. Its IUPAC name is N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 145034985
• Molecular Formula: C28H32N8
• Molecular Weight: 480.62 g/mol
• Exact Mass: 480.27
• IUPAC Name: N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C/C=C(\c1nc(-c2n[nH]c3cnc(-c4cncc(NC(=C)CC)c4)cc23)[nH]c1C)N1CCCCC1
• InChI: InChI=1S/C28H32N8/c1-5-10-25(36-11-8-7-9-12-36)26-19(4)32-28(33-26)27-22-14-23(30-17-24(22)34-35-27)20-13-21(16-29-15-20)31-18(3)6-2/h5,10,13-17,31H,1,3,6-9,11-12H2,2,4H3,(H,32,33)(H,34,35)/b25-10+
• InChIKey: CWOUZJXJVCAOCB-KIBLKLHPSA-N
• XLogP: 6.07
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.62
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 145034985) is N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C/C=C(\c1nc(-c2n[nH]c3cnc(-c4cncc(NC(=C)CC)c4)cc23)[nH]c1C)N1CCCCC1.

What is the InChIKey of N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The InChIKey is CWOUZJXJVCAOCB-KIBLKLHPSA-N. The full InChI is InChI=1S/C28H32N8/c1-5-10-25(36-11-8-7-9-12-36)26-19(4)32-28(33-26)27-22-14-23(30-17-24(22)34-35-27)20-13-21(16-29-15-20)31-18(3)6-2/h5,10,13-17,31H,1,3,6-9,11-12H2,2,4H3,(H,32,33)(H,34,35)/b25-10+.

What are the key properties of N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 480.62 g/mol, XLogP of 6.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-5-[3-[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 145034985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).