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

C28H32FN7O2 — CID 25143660

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

[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (PubChem CID 25143660) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
• PubChem CID: 25143660
• Molecular Formula: C28H32FN7O2
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.26
• IUPAC Name: [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
• SMILES: COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12
• InChI: InChI=1S/C28H32FN7O2/c1-34(2)8-9-35-10-12-36(13-11-35)28(37)21-14-18(16-23(29)25(21)30)19-15-22-26(32-33-27(22)31-17-19)20-6-4-5-7-24(20)38-3/h4-7,14-17H,8-13,30H2,1-3H3,(H,31,32,33)
• InChIKey: KCQCPXYCDBNJOE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 103.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?

The IUPAC name of [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone (CID 25143660) is [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-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]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone?

The canonical SMILES for [2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is COc1ccccc1-c1[nH]nc2ncc(-c3cc(F)c(N)c(C(=O)N4CCN(CCN(C)C)CC4)c3)cc12.

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

The InChIKey is KCQCPXYCDBNJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-34(2)8-9-35-10-12-36(13-11-35)28(37)21-14-18(16-23(29)25(21)30)19-15-22-26(32-33-27(22)31-17-19)20-6-4-5-7-24(20)38-3/h4-7,14-17H,8-13,30H2,1-3H3,(H,31,32,33).

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

[2-amino-3-fluoro-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone has a molecular weight of 517.61 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 25143660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).