3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one

C26H30F3N7O2 — CID 163438885

About 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one

3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one (PubChem CID 163438885) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one.

Molecular Properties

• Compound Name: 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one
• PubChem CID: 163438885
• Molecular Formula: C26H30F3N7O2
• Molecular Weight: 529.57 g/mol
• Exact Mass: 529.24
• IUPAC Name: 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one
• SMILES: CC1(O)CCN(C2CN(c3nc(NCC4CC(=O)C4)nc4c3cnn4-c3cccc(C(F)(F)F)c3)C2)CC1
• InChI: InChI=1S/C26H30F3N7O2/c1-25(38)5-7-34(8-6-25)19-14-35(15-19)22-21-13-31-36(18-4-2-3-17(11-18)26(27,28)29)23(21)33-24(32-22)30-12-16-9-20(37)10-16/h2-4,11,13,16,19,38H,5-10,12,14-15H2,1H3,(H,30,32,33)
• InChIKey: AWVOYJTWNNOGRL-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 99.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one?

The IUPAC name of 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one (CID 163438885) is 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one.

What is the SMILES notation for 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one?

The canonical SMILES for 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one is CC1(O)CCN(C2CN(c3nc(NCC4CC(=O)C4)nc4c3cnn4-c3cccc(C(F)(F)F)c3)C2)CC1.

What is the InChIKey of 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one?

The InChIKey is AWVOYJTWNNOGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-25(38)5-7-34(8-6-25)19-14-35(15-19)22-21-13-31-36(18-4-2-3-17(11-18)26(27,28)29)23(21)33-24(32-22)30-12-16-9-20(37)10-16/h2-4,11,13,16,19,38H,5-10,12,14-15H2,1H3,(H,30,32,33).

What are the key properties of 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one?

3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one has a molecular weight of 529.57 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[4-[3-(4-hydroxy-4-methylpiperidin-1-yl)azetidin-1-yl]-1-[3-(trifluoromethyl)phenyl]pyrazolo[5,4-d]pyrimidin-6-yl]amino]methyl]cyclobutan-1-one is sourced from PubChem (CID 163438885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).