(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C30H34N8 — CID 145253159

About (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145253159) has the molecular formula C30H34N8 and a molecular weight of 506.66 g/mol. Its IUPAC name is (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145253159
• Molecular Formula: C30H34N8
• Molecular Weight: 506.66 g/mol
• Exact Mass: 506.29
• IUPAC Name: (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4nccc(N5CCCCC5)c4[nH]3)c2n1)NC(=C)C1CCC1
• InChI: InChI=1S/C30H34N8/c1-4-20(18-22(5-2)32-19(3)21-10-9-11-21)23-12-13-24-26(33-23)28(37-36-24)30-34-27-25(14-15-31-29(27)35-30)38-16-7-6-8-17-38/h4-5,12-15,18,21,32H,2-3,6-11,16-17H2,1H3,(H,36,37)(H,31,34,35)/b20-4+,22-18+
• InChIKey: JRMLUISDONAVQU-YIILEMFYSA-N
• XLogP: 6.26
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.66
LogP ≤ 5	6.26
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 (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145253159) is (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3nc4nccc(N5CCCCC5)c4[nH]3)c2n1)NC(=C)C1CCC1.

What is the InChIKey of (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is JRMLUISDONAVQU-YIILEMFYSA-N. The full InChI is InChI=1S/C30H34N8/c1-4-20(18-22(5-2)32-19(3)21-10-9-11-21)23-12-13-24-26(33-23)28(37-36-24)30-34-27-25(14-15-31-29(27)35-30)38-16-7-6-8-17-38/h4-5,12-15,18,21,32H,2-3,6-11,16-17H2,1H3,(H,36,37)(H,31,34,35)/b20-4+,22-18+.

What are the key properties of (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 506.66 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(1-cyclobutylethenyl)-5-[3-(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145253159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).