2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)

C28H28ClF6N9O5 — CID 71509659

About 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)

2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 71509659) has the molecular formula C28H28ClF6N9O5 and a molecular weight of 720.03 g/mol. Its IUPAC name is 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 71509659
• Molecular Formula: C28H28ClF6N9O5
• Molecular Weight: 720.03 g/mol
• Exact Mass: 719.18
• IUPAC Name: 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1c(C(C)n2nc(-c3cnn(C)c3)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(CC#N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H26ClN9O.2C2HF3O2/c1-13-18(25)7-17(22(35-4)19(13)16-10-33(11-16)6-5-26)14(2)34-24-20(23(27)28-12-29-24)21(31-34)15-8-30-32(3)9-15;2*3-2(4,5)1(6)7/h7-9,12,14,16H,6,10-11H2,1-4H3,(H2,27,28,29);2*(H,6,7)
• InChIKey: WMLOXGQSEZODQB-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 198.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.03
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) (CID 71509659) is 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) is COc1c(C(C)n2nc(-c3cnn(C)c3)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(CC#N)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WMLOXGQSEZODQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN9O.2C2HF3O2/c1-13-18(25)7-17(22(35-4)19(13)16-10-33(11-16)6-5-26)14(2)34-24-20(23(27)28-12-29-24)21(31-34)15-8-30-32(3)9-15;2*3-2(4,5)1(6)7/h7-9,12,14,16H,6,10-11H2,1-4H3,(H2,27,28,29);2*(H,6,7).

What are the key properties of 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid)?

2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 720.03 g/mol, XLogP of 4.58, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[1-[4-amino-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]acetonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 71509659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).