1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine

C26H27F4N7 — CID 134326543

About 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine

1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine (PubChem CID 134326543) has the molecular formula C26H27F4N7 and a molecular weight of 513.54 g/mol. Its IUPAC name is 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine
• PubChem CID: 134326543
• Molecular Formula: C26H27F4N7
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.23
• IUPAC Name: 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine
• SMILES: CCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc(CNC)cc5C(F)(F)F)nc34)cc2)CC1
• InChI: InChI=1S/C26H27F4N7/c1-3-36-8-10-37(11-9-36)18-6-4-17(5-7-18)23-24-21(34-35-23)15-32-25(33-24)22-19(26(28,29)30)12-16(14-31-2)13-20(22)27/h4-7,12-13,15,31H,3,8-11,14H2,1-2H3,(H,34,35)
• InChIKey: HDDHLBKZNCUSEJ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 72.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine?

The IUPAC name of 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine (CID 134326543) is 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine.

What is the SMILES notation for 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine?

The canonical SMILES for 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine is CCN1CCN(c2ccc(-c3n[nH]c4cnc(-c5c(F)cc(CNC)cc5C(F)(F)F)nc34)cc2)CC1.

What is the InChIKey of 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine?

The InChIKey is HDDHLBKZNCUSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N7/c1-3-36-8-10-37(11-9-36)18-6-4-17(5-7-18)23-24-21(34-35-23)15-32-25(33-24)22-19(26(28,29)30)12-16(14-31-2)13-20(22)27/h4-7,12-13,15,31H,3,8-11,14H2,1-2H3,(H,34,35).

What are the key properties of 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine?

1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine has a molecular weight of 513.54 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazolo[4,3-d]pyrimidin-5-yl]-3-fluoro-5-(trifluoromethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 134326543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).