5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

C29H31ClF6N8O5 — CID 162317277

About 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)

5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162317277) has the molecular formula C29H31ClF6N8O5 and a molecular weight of 721.06 g/mol. Its IUPAC name is 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162317277
• Molecular Formula: C29H31ClF6N8O5
• Molecular Weight: 721.06 g/mol
• Exact Mass: 720.20
• IUPAC Name: 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(/c1ccc(-c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OCC)cn1)N(C)C
• InChI: InChI=1S/C25H29ClN8O.2C2HF3O2/c1-7-35-22-17(15(4)34-25-21(14(3)32-34)23(27)30-12-31-25)10-18(26)13(2)20(22)16-8-9-19(29-11-16)24(28)33(5)6;2*3-2(4,5)1(6)7/h8-12,15,28H,7H2,1-6H3,(H2,27,30,31);2*(H,6,7)/b28-24-
• InChIKey: MJIAIGGEZFVNCY-ZRDUXZDDSA-N
• XLogP: 5.90
• TPSA: 193.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.06
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 162317277) is 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(/c1ccc(-c2c(C)c(Cl)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OCC)cn1)N(C)C.

What is the InChIKey of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MJIAIGGEZFVNCY-ZRDUXZDDSA-N. The full InChI is InChI=1S/C25H29ClN8O.2C2HF3O2/c1-7-35-22-17(15(4)34-25-21(14(3)32-34)23(27)30-12-31-25)10-18(26)13(2)20(22)16-8-9-19(29-11-16)24(28)33(5)6;2*3-2(4,5)1(6)7/h8-12,15,28H,7H2,1-6H3,(H2,27,30,31);2*(H,6,7)/b28-24-;;.

What are the key properties of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 721.06 g/mol, XLogP of 5.90, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162317277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).