2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol

C22H26ClF3N6O2 — CID 71509799

About 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol

2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol (PubChem CID 71509799) has the molecular formula C22H26ClF3N6O2 and a molecular weight of 498.94 g/mol. Its IUPAC name is 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol.

Molecular Properties

• Compound Name: 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol
• PubChem CID: 71509799
• Molecular Formula: C22H26ClF3N6O2
• Molecular Weight: 498.94 g/mol
• Exact Mass: 498.18
• IUPAC Name: 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol
• SMILES: COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(CO)C(F)(F)F)C1
• InChI: InChI=1S/C22H26ClF3N6O2/c1-10-15(23)5-14(12(3)32-21-18(11(2)30-32)20(27)28-9-29-21)19(34-4)17(10)13-6-31(7-13)16(8-33)22(24,25)26/h5,9,12-13,16,33H,6-8H2,1-4H3,(H2,27,28,29)
• InChIKey: VJBZYNUINOYICB-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.94
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol?

The IUPAC name of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol (CID 71509799) is 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol.

What is the SMILES notation for 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol?

The canonical SMILES for 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(CO)C(F)(F)F)C1.

What is the InChIKey of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol?

The InChIKey is VJBZYNUINOYICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N6O2/c1-10-15(23)5-14(12(3)32-21-18(11(2)30-32)20(27)28-9-29-21)19(34-4)17(10)13-6-31(7-13)16(8-33)22(24,25)26/h5,9,12-13,16,33H,6-8H2,1-4H3,(H2,27,28,29).

What are the key properties of 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol?

2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol has a molecular weight of 498.94 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 71509799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).