4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine

C27H30F2N6O2 — CID 86615604

About 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine

4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 86615604) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
• PubChem CID: 86615604
• Molecular Formula: C27H30F2N6O2
• Molecular Weight: 508.57 g/mol
• Exact Mass: 508.24
• IUPAC Name: 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine
• SMILES: COc1ccc(Cn2nc(NC3CCN(CCF)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C27H30F2N6O2/c1-36-21-5-2-18(3-6-21)17-35-27-25(26(33-35)32-20-9-13-34(14-10-20)15-11-28)24(8-12-31-27)37-23-7-4-19(30)16-22(23)29/h2-8,12,16,20H,9-11,13-15,17,30H2,1H3,(H,32,33)
• InChIKey: RNSKZCQNEWWTCL-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine?

The IUPAC name of 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine (CID 86615604) is 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine.

What is the SMILES notation for 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine?

The canonical SMILES for 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine is COc1ccc(Cn2nc(NC3CCN(CCF)CC3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.

What is the InChIKey of 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine?

The InChIKey is RNSKZCQNEWWTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-36-21-5-2-18(3-6-21)17-35-27-25(26(33-35)32-20-9-13-34(14-10-20)15-11-28)24(8-12-31-27)37-23-7-4-19(30)16-22(23)29/h2-8,12,16,20H,9-11,13-15,17,30H2,1H3,(H,32,33).

What are the key properties of 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine?

4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 508.57 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-2-fluorophenoxy)-N-[1-(2-fluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 86615604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).