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

C28H29ClF6N8O5 — CID 162316549

About 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-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-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 162316549) has the molecular formula C28H29ClF6N8O5 and a molecular weight of 707.03 g/mol. Its IUPAC name is 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-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-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 162316549
• Molecular Formula: C28H29ClF6N8O5
• Molecular Weight: 707.03 g/mol
• Exact Mass: 706.19
• IUPAC Name: 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-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)c2OC)cn1)N(C)C
• InChI: InChI=1S/C24H27ClN8O.2C2HF3O2/c1-12-17(25)9-16(14(3)33-24-20(13(2)31-33)22(26)29-11-30-24)21(34-6)19(12)15-7-8-18(28-10-15)23(27)32(4)5;2*3-2(4,5)1(6)7/h7-11,14,27H,1-6H3,(H2,26,29,30);2*(H,6,7)/b27-23-
• InChIKey: ZBWZNTPNQVCOKV-CJCCHCNLSA-N
• XLogP: 5.51
• TPSA: 193.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.03
LogP ≤ 5	5.51
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-methoxy-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-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 162316549) is 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-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-methoxy-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-methoxy-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)c2OC)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-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is ZBWZNTPNQVCOKV-CJCCHCNLSA-N. The full InChI is InChI=1S/C24H27ClN8O.2C2HF3O2/c1-12-17(25)9-16(14(3)33-24-20(13(2)31-33)22(26)29-11-30-24)21(34-6)19(12)15-7-8-18(28-10-15)23(27)32(4)5;2*3-2(4,5)1(6)7/h7-11,14,27H,1-6H3,(H2,26,29,30);2*(H,6,7)/b27-23-;;.

What are the key properties of 5-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-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-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 707.03 g/mol, XLogP of 5.51, 5 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-methoxy-6-methylphenyl]-N,N-dimethylpyridine-2-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 162316549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).