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

C26H29FN6O2 — CID 68512167

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

(3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 68512167) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is (3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

• Compound Name: (3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine
• PubChem CID: 68512167
• Molecular Formula: C26H29FN6O2
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.23
• IUPAC Name: (3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine
• SMILES: COc1ccc(Cn2nc(N3CC[C@@H](N(C)C)C3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1
• InChI: InChI=1S/C26H29FN6O2/c1-31(2)19-11-13-32(16-19)26-24-23(35-22-9-6-18(28)14-21(22)27)10-12-29-25(24)33(30-26)15-17-4-7-20(34-3)8-5-17/h4-10,12,14,19H,11,13,15-16,28H2,1-3H3/t19-/m1/s1
• InChIKey: XWYGZKOXNMNJAX-LJQANCHMSA-N
• XLogP: 4.14
• TPSA: 81.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
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 (3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine?

The IUPAC name of (3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine (CID 68512167) is (3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine.

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

The canonical SMILES for (3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine is COc1ccc(Cn2nc(N3CC[C@@H](N(C)C)C3)c3c(Oc4ccc(N)cc4F)ccnc32)cc1.

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

The InChIKey is XWYGZKOXNMNJAX-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-31(2)19-11-13-32(16-19)26-24-23(35-22-9-6-18(28)14-21(22)27)10-12-29-25(24)33(30-26)15-17-4-7-20(34-3)8-5-17/h4-10,12,14,19H,11,13,15-16,28H2,1-3H3/t19-/m1/s1.

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

(3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 476.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-(4-amino-2-fluorophenoxy)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 68512167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).