4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine

C26H28ClFN6O2 — CID 68516303

About 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine

4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 68516303) has the molecular formula C26H28ClFN6O2 and a molecular weight of 511.00 g/mol. Its IUPAC name is 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

• Compound Name: 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine
• PubChem CID: 68516303
• Molecular Formula: C26H28ClFN6O2
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.19
• IUPAC Name: 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine
• SMILES: COc1ccc(Cn2nc(NC3CCN(C)CC3)c3c(Oc4cc(Cl)c(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C26H28ClFN6O2/c1-33-11-8-17(9-12-33)31-25-24-22(36-23-13-19(27)21(29)14-20(23)28)7-10-30-26(24)34(32-25)15-16-3-5-18(35-2)6-4-16/h3-7,10,13-14,17H,8-9,11-12,15,29H2,1-2H3,(H,31,32)
• InChIKey: PPHIXFGSICBJHZ-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	5.16
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-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine?

The IUPAC name of 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine (CID 68516303) is 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine.

What is the SMILES notation for 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine?

The canonical SMILES for 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine is COc1ccc(Cn2nc(NC3CCN(C)CC3)c3c(Oc4cc(Cl)c(N)cc4F)ccnc32)cc1.

What is the InChIKey of 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine?

The InChIKey is PPHIXFGSICBJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c1-33-11-8-17(9-12-33)31-25-24-22(36-23-13-19(27)21(29)14-20(23)28)7-10-30-26(24)34(32-25)15-16-3-5-18(35-2)6-4-16/h3-7,10,13-14,17H,8-9,11-12,15,29H2,1-2H3,(H,31,32).

What are the key properties of 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine?

4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 511.00 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-5-chloro-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]-N-(1-methylpiperidin-4-yl)pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 68516303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).