N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C21H26ClF3N8 — CID 67161715

About N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 67161715) has the molecular formula C21H26ClF3N8 and a molecular weight of 482.94 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 67161715
• Molecular Formula: C21H26ClF3N8
• Molecular Weight: 482.94 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1
• InChI: InChI=1S/C21H26ClF3N8/c1-13-15(26-4-5-31(2)3)10-14(22)11-16(13)32-6-8-33(9-7-32)20-17-18(21(23,24)25)29-30-19(17)27-12-28-20/h10-12,26H,4-9H2,1-3H3,(H,27,28,29,30)
• InChIKey: BTHYNSZFAHGSOX-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 76.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.94
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 67161715) is N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is Cc1c(NCCN(C)C)cc(Cl)cc1N1CCN(c2ncnc3n[nH]c(C(F)(F)F)c23)CC1.

What is the InChIKey of N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is BTHYNSZFAHGSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N8/c1-13-15(26-4-5-31(2)3)10-14(22)11-16(13)32-6-8-33(9-7-32)20-17-18(21(23,24)25)29-30-19(17)27-12-28-20/h10-12,26H,4-9H2,1-3H3,(H,27,28,29,30).

What are the key properties of N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 482.94 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-2-methyl-3-[4-[3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 67161715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).