4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

C₂₀H₁₉F₃N₈O₂ — CID 54675653

About 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 54675653) has the molecular formula C₂₀H₁₉F₃N₈O₂ and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 54675653
• Molecular Formula: C₂₀H₁₉F₃N₈O₂
• Molecular Weight: 460.42 g/mol
• Exact Mass: 460.16
• IUPAC Name: 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: CC1(C(=O)NC2CC2)C(=O)Nc2nc(-c3nn(CCC(F)(F)F)c4ncccc34)nc(N)c21
• InChI: InChI=1S/C20H19F3N8O2/c1-19(17(32)26-9-4-5-9)11-13(24)27-15(28-14(11)29-18(19)33)12-10-3-2-7-25-16(10)31(30-12)8-6-20(21,22)23/h2-3,7,9H,4-6,8H2,1H3,(H,26,32)(H3,24,27,28,29,33)
• InChIKey: DWMFYMKZEZYXOR-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 140.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.42
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 54675653) is 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is CC1(C(=O)NC2CC2)C(=O)Nc2nc(-c3nn(CCC(F)(F)F)c4ncccc34)nc(N)c21.

What is the InChIKey of 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is DWMFYMKZEZYXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N8O2/c1-19(17(32)26-9-4-5-9)11-13(24)27-15(28-14(11)29-18(19)33)12-10-3-2-7-25-16(10)31(30-12)8-6-20(21,22)23/h2-3,7,9H,4-6,8H2,1H3,(H,26,32)(H3,24,27,28,29,33).

What are the key properties of 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide?

4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 460.42 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-cyclopropyl-5-methyl-6-oxo-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 54675653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 54675653 — identifiers, structure, computed properties (public domain)

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