N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid

C24H23ClF3N9O3 — CID 56835692

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 56835692) has the molecular formula C24H23ClF3N9O3 and a molecular weight of 577.96 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 56835692
• Molecular Formula: C24H23ClF3N9O3
• Molecular Weight: 577.96 g/mol
• Exact Mass: 577.16
• IUPAC Name: N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H22ClN9O.C2HF3O2/c1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;3-2(4,5)1(6)7/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);(H,6,7)
• InChIKey: XBWNJEPEKVYPMJ-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 141.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.96
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid (CID 56835692) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid is CN1CCN(c2nc(NCc3nc4ccc(Cl)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?

The InChIKey is XBWNJEPEKVYPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN9O.C2HF3O2/c1-30-5-7-31(8-6-30)22-28-20(19-21(29-22)32(13-25-19)15-4-9-33-12-15)24-11-18-26-16-3-2-14(23)10-17(16)27-18;3-2(4,5)1(6)7/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);(H,6,7).

What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 577.96 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56835692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).