(2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine

C24H25Cl2N7O2 — CID 153454344

About (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine

(2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine (PubChem CID 153454344) has the molecular formula C24H25Cl2N7O2 and a molecular weight of 514.42 g/mol. Its IUPAC name is (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine.

Molecular Properties

• Compound Name: (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine
• PubChem CID: 153454344
• Molecular Formula: C24H25Cl2N7O2
• Molecular Weight: 514.42 g/mol
• Exact Mass: 513.14
• IUPAC Name: (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine
• SMILES: COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CC[C@@H](N)C[C@@H]4C)nc32)cc1
• InChI: InChI=1S/C24H25Cl2N7O2/c1-14-11-16(27)8-10-32(14)19-12-29-21-23(30-19)33(13-15-3-5-17(34-2)6-4-15)31-24(21)35-18-7-9-28-22(26)20(18)25/h3-7,9,12,14,16H,8,10-11,13,27H2,1-2H3/t14-,16+/m0/s1
• InChIKey: CAJFDJURFQDKCF-GOEBONIOSA-N
• XLogP: 4.69
• TPSA: 104.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.42
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine?

The IUPAC name of (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine (CID 153454344) is (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine.

What is the SMILES notation for (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine?

The canonical SMILES for (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine is COc1ccc(Cn2nc(Oc3ccnc(Cl)c3Cl)c3ncc(N4CC[C@@H](N)C[C@@H]4C)nc32)cc1.

What is the InChIKey of (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine?

The InChIKey is CAJFDJURFQDKCF-GOEBONIOSA-N. The full InChI is InChI=1S/C24H25Cl2N7O2/c1-14-11-16(27)8-10-32(14)19-12-29-21-23(30-19)33(13-15-3-5-17(34-2)6-4-15)31-24(21)35-18-7-9-28-22(26)20(18)25/h3-7,9,12,14,16H,8,10-11,13,27H2,1-2H3/t14-,16+/m0/s1.

What are the key properties of (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine?

(2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine has a molecular weight of 514.42 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[3-[(2,3-dichloro-4-pyridinyl)oxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyrazin-6-yl]-2-methylpiperidin-4-amine is sourced from PubChem (CID 153454344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).