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

C25H23F6N9O3 — CID 56851713

IUPAC9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(NCc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F3N9O.C2HF3O2/c1-33-5-7-34(8-6-33)22-31-20(19-21(32-22)35(13-28-19)15-4-9-36-12-15)27-11-18-29-16-3-2-14(23(24,25)26)10-17(16)30-18;3-2(4,5)1(6)7/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,29,30)(H,27,31,32);(H,6,7)
InChIKeyGGPQNRCPBWRQJZ-UHFFFAOYSA-N
MW611.51 g/mol
LogP4.30
Rot. Bonds5

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

9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 56851713) has the molecular formula C25H23F6N9O3 and a molecular weight of 611.51 g/mol. Its IUPAC name is 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID56851713
Molecular FormulaC25H23F6N9O3
Molecular Weight611.51 g/mol
Exact Mass611.18
IUPAC Name9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc(NCc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22F3N9O.C2HF3O2/c1-33-5-7-34(8-6-33)22-31-20(19-21(32-22)35(13-28-19)15-4-9-36-12-15)27-11-18-29-16-3-2-14(23(24,25)26)10-17(16)30-18;3-2(4,5)1(6)7/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,29,30)(H,27,31,32);(H,6,7)
InChIKeyGGPQNRCPBWRQJZ-UHFFFAOYSA-N
XLogP4.30
TPSA141.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.51
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid (CID 56851713) is 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid is CN1CCN(c2nc(NCc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GGPQNRCPBWRQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O.C2HF3O2/c1-33-5-7-34(8-6-33)22-31-20(19-21(32-22)35(13-28-19)15-4-9-36-12-15)27-11-18-29-16-3-2-14(23(24,25)26)10-17(16)30-18;3-2(4,5)1(6)7/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,29,30)(H,27,31,32);(H,6,7).
What are the key properties of 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid?
9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 611.51 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56851713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).