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

C25H26F3N9O4 — CID 56835684

IUPAC9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2nc(CNc3nc(N4CCN(C)CC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N9O2.C2HF3O2/c1-30-6-8-31(9-7-30)23-28-21(20-22(29-23)32(14-25-20)15-5-10-34-13-15)24-12-19-26-17-4-3-16(33-2)11-18(17)27-19;3-2(4,5)1(6)7/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,27)(H,24,28,29);(H,6,7)
InChIKeyGZZOLCGSJPPFBB-UHFFFAOYSA-N
MW573.54 g/mol
LogP3.29
Rot. Bonds6

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

9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 56835684) has the molecular formula C25H26F3N9O4 and a molecular weight of 573.54 g/mol. Its IUPAC name is 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID56835684
Molecular FormulaC25H26F3N9O4
Molecular Weight573.54 g/mol
Exact Mass573.21
IUPAC Name9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2nc(CNc3nc(N4CCN(C)CC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N9O2.C2HF3O2/c1-30-6-8-31(9-7-30)23-28-21(20-22(29-23)32(14-25-20)15-5-10-34-13-15)24-12-19-26-17-4-3-16(33-2)11-18(17)27-19;3-2(4,5)1(6)7/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,27)(H,24,28,29);(H,6,7)
InChIKeyGZZOLCGSJPPFBB-UHFFFAOYSA-N
XLogP3.29
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-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-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid (CID 56835684) is 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-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-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid is COc1ccc2nc(CNc3nc(N4CCN(C)CC4)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-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GZZOLCGSJPPFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O2.C2HF3O2/c1-30-6-8-31(9-7-30)23-28-21(20-22(29-23)32(14-25-20)15-5-10-34-13-15)24-12-19-26-17-4-3-16(33-2)11-18(17)27-19;3-2(4,5)1(6)7/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(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-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid?
9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 573.54 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 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-(4-methylpiperazin-1-yl)purin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56835684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).