N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid

C25H34ClF3N8O2 — CID 69242629

About N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid

N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 69242629) has the molecular formula C25H34ClF3N8O2 and a molecular weight of 571.05 g/mol. Its IUPAC name is N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 69242629
• Molecular Formula: C25H34ClF3N8O2
• Molecular Weight: 571.05 g/mol
• Exact Mass: 570.24
• IUPAC Name: N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid
• SMILES: CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)CC)c4C)CC3)c12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H33ClN8.C2HF3O2/c1-5-18-21-22(29-28-18)26-15-27-23(21)32-11-9-31(10-12-32)20-14-17(24)13-19(16(20)3)25-7-8-30(4)6-2;3-2(4,5)1(6)7/h13-15,25H,5-12H2,1-4H3,(H,26,27,28,29);(H,6,7)
• InChIKey: MDUURHLHERLXHI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 113.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.05
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 69242629) is N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid is CCc1[nH]nc2ncnc(N3CCN(c4cc(Cl)cc(NCCN(C)CC)c4C)CC3)c12.O=C(O)C(F)(F)F.

What is the InChIKey of N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is MDUURHLHERLXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN8.C2HF3O2/c1-5-18-21-22(29-28-18)26-15-27-23(21)32-11-9-31(10-12-32)20-14-17(24)13-19(16(20)3)25-7-8-30(4)6-2;3-2(4,5)1(6)7/h13-15,25H,5-12H2,1-4H3,(H,26,27,28,29);(H,6,7).

What are the key properties of N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid?

N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 571.05 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-3-[4-(3-ethyl-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-methylphenyl]-N'-ethyl-N'-methylethane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69242629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).