2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride

C43H48Cl6F6N18O5 — CID 158238446

About 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride (PubChem CID 158238446) has the molecular formula C43H48Cl6F6N18O5 and a molecular weight of 1223.68 g/mol. Its IUPAC name is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride.

Molecular Properties

• Compound Name: 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride
• PubChem CID: 158238446
• Molecular Formula: C43H48Cl6F6N18O5
• Molecular Weight: 1223.68 g/mol
• Exact Mass: 1220.21
• IUPAC Name: 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride
• SMILES: C.Cl.Cl.Cl.Cl.FC(F)(F)Oc1cc(N2CCNCC2)ccc1Cl.Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1.Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)O
• InChI: InChI=1S/C21H19ClF3N9O2.C11H12ClF3N2O.C10H9N7O2.CH4.4ClH/c22-13-2-1-12(9-14(13)36-21(23,24)25)32-5-7-33(8-6-32)15(35)10-34-20-16(18(26)29-11-30-20)17(31-34)19-27-3-4-28-19;12-9-2-1-8(17-5-3-16-4-6-17)7-10(9)18-11(13,14)15;11-8-6-7(9-12-1-2-13-9)16-17(3-5(18)19)10(6)15-4-14-8;;;;;/h1-4,9,11H,5-8,10H2,(H,27,28)(H2,26,29,30);1-2,7,16H,3-6H2;1-2,4H,3H2,(H,12,13)(H,18,19)(H2,11,14,15);1H4;4*1H
• InChIKey: OTPJJOAQLXBPHC-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 291.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.68
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride?

The IUPAC name of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride (CID 158238446) is 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride.

What is the SMILES notation for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride?

The canonical SMILES for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride is C.Cl.Cl.Cl.Cl.FC(F)(F)Oc1cc(N2CCNCC2)ccc1Cl.Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)N1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1.Nc1ncnc2c1c(-c1ncc[nH]1)nn2CC(=O)O.

What is the InChIKey of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride?

The InChIKey is OTPJJOAQLXBPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N9O2.C11H12ClF3N2O.C10H9N7O2.CH4.4ClH/c22-13-2-1-12(9-14(13)36-21(23,24)25)32-5-7-33(8-6-32)15(35)10-34-20-16(18(26)29-11-30-20)17(31-34)19-27-3-4-28-19;12-9-2-1-8(17-5-3-16-4-6-17)7-10(9)18-11(13,14)15;11-8-6-7(9-12-1-2-13-9)16-17(3-5(18)19)10(6)15-4-14-8;;;;;/h1-4,9,11H,5-8,10H2,(H,27,28)(H2,26,29,30);1-2,7,16H,3-6H2;1-2,4H,3H2,(H,12,13)(H,18,19)(H2,11,14,15);1H4;4*1H.

What are the key properties of 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride?

2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride has a molecular weight of 1223.68 g/mol, XLogP of 7.55, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]acetic acid;2-[4-amino-3-(1H-imidazol-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone;1-[4-chloro-3-(trifluoromethoxy)phenyl]piperazine;methane;tetrahydrochloride is sourced from PubChem (CID 158238446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).