4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide

C28H37FN8O2 — CID 164889473

About 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide

4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide (PubChem CID 164889473) has the molecular formula C28H37FN8O2 and a molecular weight of 536.66 g/mol. Its IUPAC name is 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide
• PubChem CID: 164889473
• Molecular Formula: C28H37FN8O2
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.30
• IUPAC Name: 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide
• SMILES: Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1C(=O)NCCN1CC[C@@H](F)C1
• InChI: InChI=1S/C28H37FN8O2/c1-18-12-20(13-19(2)25(18)27(38)31-7-11-36-10-4-21(29)16-36)24-15-32-26(30)28(34-24)39-23-14-33-37(17-23)22-5-8-35(3)9-6-22/h12-15,17,21-22H,4-11,16H2,1-3H3,(H2,30,32)(H,31,38)/t21-/m1/s1
• InChIKey: IGTYEXMPMYGLTR-OAQYLSRUSA-N
• XLogP: 3.37
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide?

The IUPAC name of 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide (CID 164889473) is 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide.

What is the SMILES notation for 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide?

The canonical SMILES for 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1C(=O)NCCN1CC[C@@H](F)C1.

What is the InChIKey of 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide?

The InChIKey is IGTYEXMPMYGLTR-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H37FN8O2/c1-18-12-20(13-19(2)25(18)27(38)31-7-11-36-10-4-21(29)16-36)24-15-32-26(30)28(34-24)39-23-14-33-37(17-23)22-5-8-35(3)9-6-22/h12-15,17,21-22H,4-11,16H2,1-3H3,(H2,30,32)(H,31,38)/t21-/m1/s1.

What are the key properties of 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide?

4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide has a molecular weight of 536.66 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 164889473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).