9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid

C24H24F3N9O4 — CID 56947188

IUPAC9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N9O2.C2HF3O2/c1-32-15-2-3-16-17(10-15)27-18(26-16)11-24-20-19-21(31(13-25-19)14-4-9-33-12-14)29-22(28-20)30-7-5-23-6-8-30;3-2(4,5)1(6)7/h2-4,9-10,12-13,23H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);(H,6,7)
InChIKeyUNEZJADBUGIXTR-UHFFFAOYSA-N
MW559.51 g/mol
LogP2.95
Rot. Bonds6

About 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid

9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 56947188) has the molecular formula C24H24F3N9O4 and a molecular weight of 559.51 g/mol. Its IUPAC name is 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID56947188
Molecular FormulaC24H24F3N9O4
Molecular Weight559.51 g/mol
Exact Mass559.19
IUPAC Name9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N9O2.C2HF3O2/c1-32-15-2-3-16-17(10-15)27-18(26-16)11-24-20-19-21(31(13-25-19)14-4-9-33-12-14)29-22(28-20)30-7-5-23-6-8-30;3-2(4,5)1(6)7/h2-4,9-10,12-13,23H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);(H,6,7)
InChIKeyUNEZJADBUGIXTR-UHFFFAOYSA-N
XLogP2.95
TPSA159.25 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.51
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid (CID 56947188) is 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid is COc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is UNEZJADBUGIXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2.C2HF3O2/c1-32-15-2-3-16-17(10-15)27-18(26-16)11-24-20-19-21(31(13-25-19)14-4-9-33-12-14)29-22(28-20)30-7-5-23-6-8-30;3-2(4,5)1(6)7/h2-4,9-10,12-13,23H,5-8,11H2,1H3,(H,26,27)(H,24,28,29);(H,6,7).
What are the key properties of 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 559.51 g/mol, XLogP of 2.95, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56947188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).