N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)

C25H26Cl2F6N6O6 — CID 88536327

About N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)

N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 88536327) has the molecular formula C25H26Cl2F6N6O6 and a molecular weight of 691.41 g/mol. Its IUPAC name is N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 88536327
• Molecular Formula: C25H26Cl2F6N6O6
• Molecular Weight: 691.41 g/mol
• Exact Mass: 690.12
• IUPAC Name: N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(Cl)c1C1CN(C2CCOC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24Cl2N6O2.2C2HF3O2/c1-11(28-21-18-20(25-9-24-18)26-10-27-21)14-5-15(22)17(23)16(19(14)30-2)12-6-29(7-12)13-3-4-31-8-13;2*3-2(4,5)1(6)7/h5,9-13H,3-4,6-8H2,1-2H3,(H2,24,25,26,27,28);2*(H,6,7)
• InChIKey: BPUQAQXNJOYSSK-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 162.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.41
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 88536327) is N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is COc1c(C(C)Nc2ncnc3nc[nH]c23)cc(Cl)c(Cl)c1C1CN(C2CCOC2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BPUQAQXNJOYSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N6O2.2C2HF3O2/c1-11(28-21-18-20(25-9-24-18)26-10-27-21)14-5-15(22)17(23)16(19(14)30-2)12-6-29(7-12)13-3-4-31-8-13;2*3-2(4,5)1(6)7/h5,9-13H,3-4,6-8H2,1-2H3,(H2,24,25,26,27,28);2*(H,6,7).

What are the key properties of N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid)?

N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 691.41 g/mol, XLogP of 5.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4,5-dichloro-2-methoxy-3-[1-(oxolan-3-yl)azetidin-3-yl]phenyl]ethyl]-7H-purin-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 88536327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).