7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine

C₃₁H₃₀N₉O+ — CID 156731603

About 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine

7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine (PubChem CID 156731603) has the molecular formula C₃₁H₃₀N₉O+ and a molecular weight of 544.64 g/mol. Its IUPAC name is 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine.

Molecular Properties

• Compound Name: 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine
• PubChem CID: 156731603
• Molecular Formula: C₃₁H₃₀N₉O+
• Molecular Weight: 544.64 g/mol
• Exact Mass: 544.26
• IUPAC Name: 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine
• SMILES: CCNc1ccc2ccc(CCc3cc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c[n+](C45CC4O5)c3)cc2n1
• InChI: InChI=1S/C31H30N9O/c1-3-33-27-9-8-21-7-6-19(13-25(21)36-27)4-5-20-12-22(16-39(15-20)31-14-26(31)41-31)40-17-23(24-10-11-38(2)37-24)28-29(32)34-18-35-30(28)40/h6-13,15-18,26H,3-5,14H2,1-2H3,(H,33,36)(H2,32,34,35)/q+1
• InChIKey: RYYDDXMRVDIQOC-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 115.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.64
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine?

The IUPAC name of 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine (CID 156731603) is 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine.

What is the SMILES notation for 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine?

The canonical SMILES for 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine is CCNc1ccc2ccc(CCc3cc(-n4cc(-c5ccn(C)n5)c5c(N)ncnc54)c[n+](C45CC4O5)c3)cc2n1.

What is the InChIKey of 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine?

The InChIKey is RYYDDXMRVDIQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N9O/c1-3-33-27-9-8-21-7-6-19(13-25(21)36-27)4-5-20-12-22(16-39(15-20)31-14-26(31)41-31)40-17-23(24-10-11-38(2)37-24)28-29(32)34-18-35-30(28)40/h6-13,15-18,26H,3-5,14H2,1-2H3,(H,33,36)(H2,32,34,35)/q+1.

What are the key properties of 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine?

7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine has a molecular weight of 544.64 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[5-[4-amino-5-(1-methylpyrazol-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-(2-oxabicyclo[1.1.0]butan-1-yl)pyridin-1-ium-3-yl]ethyl]-N-ethylquinolin-2-amine is sourced from PubChem (CID 156731603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156731603 — identifiers, structure, computed properties (public domain)

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