5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

C25H22N6 — CID 137033081

About 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine

5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (PubChem CID 137033081) has the molecular formula C25H22N6 and a molecular weight of 406.49 g/mol. Its IUPAC name is 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 137033081
• Molecular Formula: C25H22N6
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.19
• IUPAC Name: 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine
• SMILES: C=C/C=C(/C1=CCC=C1)c1cc(-c2n[nH]c3cnc(-c4cncc(N)c4)cc23)[nH]c1C
• InChI: InChI=1S/C25H22N6/c1-3-6-19(16-7-4-5-8-16)20-10-23(29-15(20)2)25-21-11-22(28-14-24(21)30-31-25)17-9-18(26)13-27-12-17/h3-4,6-14,29H,1,5,26H2,2H3,(H,30,31)/b19-6-
• InChIKey: QUQGXMQOSRFUGD-SWNXQHNESA-N
• XLogP: 5.36
• TPSA: 96.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	5.36
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 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine (CID 137033081) is 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is C=C/C=C(/C1=CCC=C1)c1cc(-c2n[nH]c3cnc(-c4cncc(N)c4)cc23)[nH]c1C.

What is the InChIKey of 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

The InChIKey is QUQGXMQOSRFUGD-SWNXQHNESA-N. The full InChI is InChI=1S/C25H22N6/c1-3-6-19(16-7-4-5-8-16)20-10-23(29-15(20)2)25-21-11-22(28-14-24(21)30-31-25)17-9-18(26)13-27-12-17/h3-4,6-14,29H,1,5,26H2,2H3,(H,30,31)/b19-6-.

What are the key properties of 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine?

5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine has a molecular weight of 406.49 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[(1Z)-1-cyclopenta-1,4-dien-1-ylbuta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 137033081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).