5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine

C30H29N5O — CID 123461475

About 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine

5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine (PubChem CID 123461475) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine.

Molecular Properties

• Compound Name: 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine
• PubChem CID: 123461475
• Molecular Formula: C30H29N5O
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.24
• IUPAC Name: 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine
• SMILES: C=C(C=C(C)C(OC)=C(C)C)C1(c2cccc(-c3cncc(C#CC)c3)c2)N=C(N)c2nccnc21
• InChI: InChI=1S/C30H29N5O/c1-7-9-22-15-24(18-32-17-22)23-10-8-11-25(16-23)30(21(5)14-20(4)27(36-6)19(2)3)28-26(29(31)35-30)33-12-13-34-28/h8,10-18H,5H2,1-4,6H3,(H2,31,35)
• InChIKey: NZWZGOMNJQJXFA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 86.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine?

The IUPAC name of 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine (CID 123461475) is 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine.

What is the SMILES notation for 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine?

The canonical SMILES for 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine is C=C(C=C(C)C(OC)=C(C)C)C1(c2cccc(-c3cncc(C#CC)c3)c2)N=C(N)c2nccnc21.

What is the InChIKey of 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine?

The InChIKey is NZWZGOMNJQJXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O/c1-7-9-22-15-24(18-32-17-22)23-10-8-11-25(16-23)30(21(5)14-20(4)27(36-6)19(2)3)28-26(29(31)35-30)33-12-13-34-28/h8,10-18H,5H2,1-4,6H3,(H2,31,35).

What are the key properties of 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine?

5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine has a molecular weight of 475.60 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-methoxy-4,6-dimethylhepta-1,3,5-trien-2-yl)-5-[3-(5-prop-1-ynyl-3-pyridinyl)phenyl]pyrrolo[3,4-b]pyrazin-7-amine is sourced from PubChem (CID 123461475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).