6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine

C23H32F3N7 — CID 117079588

About 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine

6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (PubChem CID 117079588) has the molecular formula C23H32F3N7 and a molecular weight of 463.55 g/mol. Its IUPAC name is 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
• PubChem CID: 117079588
• Molecular Formula: C23H32F3N7
• Molecular Weight: 463.55 g/mol
• Exact Mass: 463.27
• IUPAC Name: 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine
• SMILES: CC(C)N(CCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2C(C)C)C(C)C
• InChI: InChI=1S/C23H32F3N7/c1-14(2)32(15(3)4)12-11-27-20-19-21(33(13-28-19)16(5)6)31-22(30-20)29-18-9-7-17(8-10-18)23(24,25)26/h7-10,13-16H,11-12H2,1-6H3,(H2,27,29,30,31)
• InChIKey: JQPFPJWKSMRJFP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.55
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?

The IUPAC name of 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine (CID 117079588) is 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine.

What is the SMILES notation for 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?

The canonical SMILES for 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is CC(C)N(CCNc1nc(Nc2ccc(C(F)(F)F)cc2)nc2c1ncn2C(C)C)C(C)C.

What is the InChIKey of 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?

The InChIKey is JQPFPJWKSMRJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N7/c1-14(2)32(15(3)4)12-11-27-20-19-21(33(13-28-19)16(5)6)31-22(30-20)29-18-9-7-17(8-10-18)23(24,25)26/h7-10,13-16H,11-12H2,1-6H3,(H2,27,29,30,31).

What are the key properties of 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine?

6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine has a molecular weight of 463.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[2-[di(propan-2-yl)amino]ethyl]-9-propan-2-yl-2-N-[4-(trifluoromethyl)phenyl]purine-2,6-diamine is sourced from PubChem (CID 117079588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).