5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride

C23H23Cl2F4N5O2 — CID 86644843

About 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride

5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride (PubChem CID 86644843) has the molecular formula C23H23Cl2F4N5O2 and a molecular weight of 548.37 g/mol. Its IUPAC name is 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

• Compound Name: 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
• PubChem CID: 86644843
• Molecular Formula: C23H23Cl2F4N5O2
• Molecular Weight: 548.37 g/mol
• Exact Mass: 547.12
• IUPAC Name: 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride
• SMILES: Cc1cc(Nc2ncnc3ccn(CCN)c23)ccc1Oc1cccc(OC(F)(F)C(F)F)c1.Cl.Cl
• InChI: InChI=1S/C23H21F4N5O2.2ClH/c1-14-11-15(31-21-20-18(29-13-30-21)7-9-32(20)10-8-28)5-6-19(14)33-16-3-2-4-17(12-16)34-23(26,27)22(24)25;;/h2-7,9,11-13,22H,8,10,28H2,1H3,(H,29,30,31);2*1H
• InChIKey: DHOSZNYLQZCKRN-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.37
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?

The IUPAC name of 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride (CID 86644843) is 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride.

What is the SMILES notation for 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?

The canonical SMILES for 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride is Cc1cc(Nc2ncnc3ccn(CCN)c23)ccc1Oc1cccc(OC(F)(F)C(F)F)c1.Cl.Cl.

What is the InChIKey of 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?

The InChIKey is DHOSZNYLQZCKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5O2.2ClH/c1-14-11-15(31-21-20-18(29-13-30-21)7-9-32(20)10-8-28)5-6-19(14)33-16-3-2-4-17(12-16)34-23(26,27)22(24)25;;/h2-7,9,11-13,22H,8,10,28H2,1H3,(H,29,30,31);2*1H.

What are the key properties of 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride?

5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride has a molecular weight of 548.37 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-aminoethyl)-N-[3-methyl-4-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]phenyl]pyrrolo[3,2-d]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 86644843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).