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

C23H22F3N9O — CID 56851710

IUPAC9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
SMILESCN1CCN(c2nc(NCc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1
InChIInChI=1S/C23H22F3N9O/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/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,29,30)(H,27,31,32)
InChIKeyHLKKTOPXUHSWQK-UHFFFAOYSA-N
MW497.49 g/mol
LogP3.67
Rot. Bonds5

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

9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine (PubChem CID 56851710) has the molecular formula C23H22F3N9O and a molecular weight of 497.49 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.

Molecular Properties

Compound Name9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
PubChem CID56851710
Molecular FormulaC23H22F3N9O
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine
SMILESCN1CCN(c2nc(NCc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1
InChIInChI=1S/C23H22F3N9O/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/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,29,30)(H,27,31,32)
InChIKeyHLKKTOPXUHSWQK-UHFFFAOYSA-N
XLogP3.67
TPSA103.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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?
The IUPAC name of 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine (CID 56851710) is 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine.
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?
The canonical SMILES for 9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine is CN1CCN(c2nc(NCc3nc4ccc(C(F)(F)F)cc4[nH]3)c3ncn(-c4ccoc4)c3n2)CC1.
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?
The InChIKey is HLKKTOPXUHSWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N9O/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/h2-4,9-10,12-13H,5-8,11H2,1H3,(H,29,30)(H,27,31,32).
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?
9-(furan-3-yl)-2-(4-methylpiperazin-1-yl)-N-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]purin-6-amine has a molecular weight of 497.49 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 56851710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).