3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine

C26H22N6S — CID 145250537

About 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine

3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine (PubChem CID 145250537) has the molecular formula C26H22N6S and a molecular weight of 450.57 g/mol. Its IUPAC name is 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine.

Molecular Properties

• Compound Name: 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine
• PubChem CID: 145250537
• Molecular Formula: C26H22N6S
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.16
• IUPAC Name: 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine
• SMILES: C=C/C=C(/c1ccc(C(=C)C)s1)c1cc(-c2[nH]nc3ncc(-c4cncnc4)cc23)[nH]c1C
• InChI: InChI=1S/C26H22N6S/c1-5-6-19(24-8-7-23(33-24)15(2)3)20-10-22(30-16(20)4)25-21-9-17(13-29-26(21)32-31-25)18-11-27-14-28-12-18/h5-14,30H,1-2H2,3-4H3,(H,29,31,32)/b19-6+
• InChIKey: RLKICAMHROYMSX-KPSZGOFPSA-N
• XLogP: 6.43
• TPSA: 83.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine?

The IUPAC name of 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine (CID 145250537) is 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine.

What is the SMILES notation for 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine?

The canonical SMILES for 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine is C=C/C=C(/c1ccc(C(=C)C)s1)c1cc(-c2[nH]nc3ncc(-c4cncnc4)cc23)[nH]c1C.

What is the InChIKey of 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine?

The InChIKey is RLKICAMHROYMSX-KPSZGOFPSA-N. The full InChI is InChI=1S/C26H22N6S/c1-5-6-19(24-8-7-23(33-24)15(2)3)20-10-22(30-16(20)4)25-21-9-17(13-29-26(21)32-31-25)18-11-27-14-28-12-18/h5-14,30H,1-2H2,3-4H3,(H,29,31,32)/b19-6+.

What are the key properties of 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine?

3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine has a molecular weight of 450.57 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 145250537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).