1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C23H28ClF3N6O3 — CID 172840638

About 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 172840638) has the molecular formula C23H28ClF3N6O3 and a molecular weight of 528.96 g/mol. Its IUPAC name is 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 172840638
• Molecular Formula: C23H28ClF3N6O3
• Molecular Weight: 528.96 g/mol
• Exact Mass: 528.19
• IUPAC Name: 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
• SMILES: CCN1CC(c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H27ClN6O.C2HF3O2/c1-6-27-8-14(9-27)17-11(2)16(22)7-15(19(17)29-5)13(4)28-21-18(12(3)26-28)20(23)24-10-25-21;3-2(4,5)1(6)7/h7,10,13-14H,6,8-9H2,1-5H3,(H2,23,24,25);(H,6,7)
• InChIKey: WTACVOMHJZTBLC-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.96
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 172840638) is 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is CCN1CC(c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)C1.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

The InChIKey is WTACVOMHJZTBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O.C2HF3O2/c1-6-27-8-14(9-27)17-11(2)16(22)7-15(19(17)29-5)13(4)28-21-18(12(3)26-28)20(23)24-10-25-21;3-2(4,5)1(6)7/h7,10,13-14H,6,8-9H2,1-5H3,(H2,23,24,25);(H,6,7).

What are the key properties of 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?

1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 528.96 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-3-(1-ethylazetidin-3-yl)-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172840638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).