4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

C27H32ClF6N7O2 — CID 87748921

About 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid

4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 87748921) has the molecular formula C27H32ClF6N7O2 and a molecular weight of 636.04 g/mol. Its IUPAC name is 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
• PubChem CID: 87748921
• Molecular Formula: C27H32ClF6N7O2
• Molecular Weight: 636.04 g/mol
• Exact Mass: 635.22
• IUPAC Name: 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(CCCN2CCCCC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H31ClF3N7.C2HF3O2/c1-17-18(6-5-9-34-7-3-2-4-8-34)14-19(26)15-20(17)35-10-12-36(13-11-35)24-21-22(25(27,28)29)32-33-23(21)30-16-31-24;3-2(4,5)1(6)7/h14-16H,2-13H2,1H3,(H,30,31,32,33);(H,6,7)
• InChIKey: OIWSVSQGOROZBB-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 101.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.04
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 87748921) is 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is Cc1c(CCCN2CCCCC2)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?

The InChIKey is OIWSVSQGOROZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClF3N7.C2HF3O2/c1-17-18(6-5-9-34-7-3-2-4-8-34)14-19(26)15-20(17)35-10-12-36(13-11-35)24-21-22(25(27,28)29)32-33-23(21)30-16-31-24;3-2(4,5)1(6)7/h14-16H,2-13H2,1H3,(H,30,31,32,33);(H,6,7).

What are the key properties of 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid?

4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 636.04 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-chloro-2-methyl-3-(3-piperidin-1-ylpropyl)phenyl]piperazin-1-yl]-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87748921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).