5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine

C30H39N9O2 — CID 166983146

About 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine

5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine (PubChem CID 166983146) has the molecular formula C30H39N9O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine.

Molecular Properties

• Compound Name: 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
• PubChem CID: 166983146
• Molecular Formula: C30H39N9O2
• Molecular Weight: 557.70 g/mol
• Exact Mass: 557.32
• IUPAC Name: 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine
• SMILES: Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNc1cnn(C2CCOCC2)c1
• InChI: InChI=1S/C30H39N9O2/c1-20-12-22(13-21(2)27(20)16-32-23-14-34-38(18-23)25-6-10-40-11-7-25)28-17-33-29(31)30(36-28)41-26-15-35-39(19-26)24-4-8-37(3)9-5-24/h12-15,17-19,24-25,32H,4-11,16H2,1-3H3,(H2,31,33)
• InChIKey: CUGSLIKUWLQVKW-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 121.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?

The IUPAC name of 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine (CID 166983146) is 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine.

What is the SMILES notation for 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?

The canonical SMILES for 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine is Cc1cc(-c2cnc(N)c(Oc3cnn(C4CCN(C)CC4)c3)n2)cc(C)c1CNc1cnn(C2CCOCC2)c1.

What is the InChIKey of 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?

The InChIKey is CUGSLIKUWLQVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O2/c1-20-12-22(13-21(2)27(20)16-32-23-14-34-38(18-23)25-6-10-40-11-7-25)28-17-33-29(31)30(36-28)41-26-15-35-39(19-26)24-4-8-37(3)9-5-24/h12-15,17-19,24-25,32H,4-11,16H2,1-3H3,(H2,31,33).

What are the key properties of 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine?

5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine has a molecular weight of 557.70 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3,5-dimethyl-4-[[[1-(oxan-4-yl)pyrazol-4-yl]amino]methyl]phenyl]-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-amine is sourced from PubChem (CID 166983146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).