(3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

C31H33N5S — CID 145250435

About (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine

(3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (PubChem CID 145250435) has the molecular formula C31H33N5S and a molecular weight of 507.71 g/mol. Its IUPAC name is (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

Molecular Properties

• Compound Name: (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• PubChem CID: 145250435
• Molecular Formula: C31H33N5S
• Molecular Weight: 507.71 g/mol
• Exact Mass: 507.25
• IUPAC Name: (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
• SMILES: C=C/C=C(/c1cccs1)c1cc(-c2[nH]nc3ncc(C(/C=C(\C=C)NC(=C)C(C)C)=C/C)cc23)[nH]c1C
• InChI: InChI=1S/C31H33N5S/c1-8-12-25(29-13-11-14-37-29)26-17-28(34-21(26)7)30-27-16-23(18-32-31(27)36-35-30)22(9-2)15-24(10-3)33-20(6)19(4)5/h8-19,33-34H,1,3,6H2,2,4-5,7H3,(H,32,35,36)/b22-9+,24-15+,25-12+
• InChIKey: TZNCHHIYWKJMIJ-GWLPCYKYSA-N
• XLogP: 8.17
• TPSA: 69.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The IUPAC name of (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine (CID 145250435) is (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine.

What is the SMILES notation for (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The canonical SMILES for (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is C=C/C=C(/c1cccs1)c1cc(-c2[nH]nc3ncc(C(/C=C(\C=C)NC(=C)C(C)C)=C/C)cc23)[nH]c1C.

What is the InChIKey of (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

The InChIKey is TZNCHHIYWKJMIJ-GWLPCYKYSA-N. The full InChI is InChI=1S/C31H33N5S/c1-8-12-25(29-13-11-14-37-29)26-17-28(34-21(26)7)30-27-16-23(18-32-31(27)36-35-30)22(9-2)15-24(10-3)33-20(6)19(4)5/h8-19,33-34H,1,3,6H2,2,4-5,7H3,(H,32,35,36)/b22-9+,24-15+,25-12+.

What are the key properties of (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine?

(3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine has a molecular weight of 507.71 g/mol, XLogP of 8.17, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-N-(3-methylbut-1-en-2-yl)-5-[3-[5-methyl-4-[(1E)-1-thiophen-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 145250435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).