5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

C25H23F3N6O5 — CID 175465016

About 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide

5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (PubChem CID 175465016) has the molecular formula C25H23F3N6O5 and a molecular weight of 544.49 g/mol. Its IUPAC name is 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• PubChem CID: 175465016
• Molecular Formula: C25H23F3N6O5
• Molecular Weight: 544.49 g/mol
• Exact Mass: 544.17
• IUPAC Name: 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
• SMILES: CNC(=O)C1OC(n2cnc3c(NCc4ccccc4)nc(-c4ccc(OC(F)(F)F)cc4)nc32)C(O)C1O
• InChI: InChI=1S/C25H23F3N6O5/c1-29-23(37)19-17(35)18(36)24(38-19)34-12-31-16-21(30-11-13-5-3-2-4-6-13)32-20(33-22(16)34)14-7-9-15(10-8-14)39-25(26,27)28/h2-10,12,17-19,24,35-36H,11H2,1H3,(H,29,37)(H,30,32,33)
• InChIKey: NTVGLIFNLDQLGV-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 143.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The IUPAC name of 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide (CID 175465016) is 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide.

What is the SMILES notation for 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The canonical SMILES for 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is CNC(=O)C1OC(n2cnc3c(NCc4ccccc4)nc(-c4ccc(OC(F)(F)F)cc4)nc32)C(O)C1O.

What is the InChIKey of 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

The InChIKey is NTVGLIFNLDQLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N6O5/c1-29-23(37)19-17(35)18(36)24(38-19)34-12-31-16-21(30-11-13-5-3-2-4-6-13)32-20(33-22(16)34)14-7-9-15(10-8-14)39-25(26,27)28/h2-10,12,17-19,24,35-36H,11H2,1H3,(H,29,37)(H,30,32,33).

What are the key properties of 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide?

5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide has a molecular weight of 544.49 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(benzylamino)-2-[4-(trifluoromethoxy)phenyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide is sourced from PubChem (CID 175465016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).