7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine

C23H19F3N7O+ — CID 142354882

About 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine

7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 142354882) has the molecular formula C23H19F3N7O+ and a molecular weight of 466.45 g/mol. Its IUPAC name is 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 142354882
• Molecular Formula: C23H19F3N7O+
• Molecular Weight: 466.45 g/mol
• Exact Mass: 466.16
• IUPAC Name: 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: CCC(C1=C[N+](c2ccc(F)c(F)c2)=N1)n1cc(-c2cnc(OC)c(F)c2)c2c(N)ncnc21
• InChI: InChI=1S/C23H19F3N7O/c1-3-19(18-10-33(31-18)13-4-5-15(24)16(25)7-13)32-9-14(20-21(27)29-11-30-22(20)32)12-6-17(26)23(34-2)28-8-12/h4-11,19H,3H2,1-2H3,(H2,27,29,30)/q+1
• InChIKey: ZINTWNZVKBBUOW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 94.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.45
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 142354882) is 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine is CCC(C1=C[N+](c2ccc(F)c(F)c2)=N1)n1cc(-c2cnc(OC)c(F)c2)c2c(N)ncnc21.

What is the InChIKey of 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is ZINTWNZVKBBUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N7O/c1-3-19(18-10-33(31-18)13-4-5-15(24)16(25)7-13)32-9-14(20-21(27)29-11-30-22(20)32)12-6-17(26)23(34-2)28-8-12/h4-11,19H,3H2,1-2H3,(H2,27,29,30)/q+1.

What are the key properties of 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine?

7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 466.45 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[1-(3,4-difluorophenyl)diazet-1-ium-3-yl]propyl]-5-(5-fluoro-6-methoxy-3-pyridinyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142354882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).