[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C26H27FN6O2 — CID 25143661

About [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone

[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 25143661) has the molecular formula C26H27FN6O2 and a molecular weight of 474.54 g/mol. Its IUPAC name is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 25143661
• Molecular Formula: C26H27FN6O2
• Molecular Weight: 474.54 g/mol
• Exact Mass: 474.22
• IUPAC Name: [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone
• SMILES: COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)N4CCC(N(C)C)C4)c3)cc12
• InChI: InChI=1S/C26H27FN6O2/c1-32(2)17-8-9-33(14-17)26(34)19-10-15(12-21(27)23(19)28)16-11-20-24(30-31-25(20)29-13-16)18-6-4-5-7-22(18)35-3/h4-7,10-13,17H,8-9,14,28H2,1-3H3,(H,29,30,31)
• InChIKey: KANXWKUVEOOLEN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 100.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.54
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 25143661) is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)N4CCC(N(C)C)C4)c3)cc12.

What is the InChIKey of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?

The InChIKey is KANXWKUVEOOLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O2/c1-32(2)17-8-9-33(14-17)26(34)19-10-15(12-21(27)23(19)28)16-11-20-24(30-31-25(20)29-13-16)18-6-4-5-7-22(18)35-3/h4-7,10-13,17H,8-9,14,28H2,1-3H3,(H,29,30,31).

What are the key properties of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone?

[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 474.54 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 25143661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).