N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide

C₁₉H₂₄FN₉O₂ — CID 135128896

About N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide

N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide (PubChem CID 135128896) has the molecular formula C₁₉H₂₄FN₉O₂ and a molecular weight of 429.46 g/mol. Its IUPAC name is N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide
• PubChem CID: 135128896
• Molecular Formula: C₁₉H₂₄FN₉O₂
• Molecular Weight: 429.46 g/mol
• Exact Mass: 429.20
• IUPAC Name: N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide
• SMILES: C=CC(=O)N(C)C1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)CC1F
• InChI: InChI=1S/C19H24FN9O2/c1-6-14(30)28(4)13-9-29(7-11(13)20)19-23-16(15-17(24-19)26(2)10-21-15)22-12-8-27(3)25-18(12)31-5/h6,8,10-11,13H,1,7,9H2,2-5H3,(H,22,23,24)
• InChIKey: VCFGPIHFGUGSJR-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 106.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.46
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide?

The IUPAC name of N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide (CID 135128896) is N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide.

What is the SMILES notation for N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide?

The canonical SMILES for N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide is C=CC(=O)N(C)C1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)CC1F.

What is the InChIKey of N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide?

The InChIKey is VCFGPIHFGUGSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN9O2/c1-6-14(30)28(4)13-9-29(7-11(13)20)19-23-16(15-17(24-19)26(2)10-21-15)22-12-8-27(3)25-18(12)31-5/h6,8,10-11,13H,1,7,9H2,2-5H3,(H,22,23,24).

What are the key properties of N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide?

N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide has a molecular weight of 429.46 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-1-[6-[(3-methoxy-1-methylpyrazol-4-yl)amino]-9-methylpurin-2-yl]pyrrolidin-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 135128896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135128896 — identifiers, structure, computed properties (public domain)

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