N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine

C₂₀H₁₉ClFN₇ — CID 44519860

About N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine

N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 44519860) has the molecular formula C₂₀H₁₉ClFN₇ and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
• PubChem CID: 44519860
• Molecular Formula: C₂₀H₁₉ClFN₇
• Molecular Weight: 411.87 g/mol
• Exact Mass: 411.14
• IUPAC Name: N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine
• SMILES: CN(C)CCc1cc(Nc2[nH]nc3ncc(F)cc23)nc(-c2ccccc2Cl)n1
• InChI: InChI=1S/C20H19ClFN7/c1-29(2)8-7-13-10-17(25-19(24-13)14-5-3-4-6-16(14)21)26-20-15-9-12(22)11-23-18(15)27-28-20/h3-6,9-11H,7-8H2,1-2H3,(H2,23,24,25,26,27,28)
• InChIKey: OTTBOKJLLMAYDY-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.87
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?

The IUPAC name of N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine (CID 44519860) is N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine.

What is the SMILES notation for N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?

The canonical SMILES for N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine is CN(C)CCc1cc(Nc2[nH]nc3ncc(F)cc23)nc(-c2ccccc2Cl)n1.

What is the InChIKey of N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?

The InChIKey is OTTBOKJLLMAYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN7/c1-29(2)8-7-13-10-17(25-19(24-13)14-5-3-4-6-16(14)21)26-20-15-9-12(22)11-23-18(15)27-28-20/h3-6,9-11H,7-8H2,1-2H3,(H2,23,24,25,26,27,28).

What are the key properties of N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine?

N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 411.87 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]pyrimidin-4-yl]-5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 44519860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 44519860 — identifiers, structure, computed properties (public domain)

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