1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

C25H28ClF7N6O5 — CID 89420684

About 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)

1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 89420684) has the molecular formula C25H28ClF7N6O5 and a molecular weight of 660.98 g/mol. Its IUPAC name is 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 89420684
• Molecular Formula: C25H28ClF7N6O5
• Molecular Weight: 660.98 g/mol
• Exact Mass: 660.17
• IUPAC Name: 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26ClFN6O.2C2HF3O2/c1-10(2)28-7-13(8-28)17-18(23)15(22)6-14(19(17)30-5)12(4)29-21-16(11(3)27-29)20(24)25-9-26-21;2*3-2(4,5)1(6)7/h6,9-10,12-13H,7-8H2,1-5H3,(H2,24,25,26);2*(H,6,7)
• InChIKey: ANNBCAHSPYJHCR-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 156.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.98
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) (CID 89420684) is 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C(C)C)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is ANNBCAHSPYJHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN6O.2C2HF3O2/c1-10(2)28-7-13(8-28)17-18(23)15(22)6-14(19(17)30-5)12(4)29-21-16(11(3)27-29)20(24)25-9-26-21;2*3-2(4,5)1(6)7/h6,9-10,12-13H,7-8H2,1-5H3,(H2,24,25,26);2*(H,6,7).

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

1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 660.98 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 89420684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).