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

C23H21ClF3N9O3 — CID 56947186

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESClc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN9O.C2HF3O2/c22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30;3-2(4,5)1(6)7/h1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29);(H,6,7)
InChIKeyGERNFJKWIYYVIB-UHFFFAOYSA-N
MW563.93 g/mol
LogP3.59
Rot. Bonds5

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

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid (PubChem CID 56947186) has the molecular formula C23H21ClF3N9O3 and a molecular weight of 563.93 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
PubChem CID56947186
Molecular FormulaC23H21ClF3N9O3
Molecular Weight563.93 g/mol
Exact Mass563.14
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid
SMILESClc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20ClN9O.C2HF3O2/c22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30;3-2(4,5)1(6)7/h1-3,8-9,11-12,23H,4-7,10H2,(H,26,27)(H,24,28,29);(H,6,7)
InChIKeyGERNFJKWIYYVIB-UHFFFAOYSA-N
XLogP3.59
TPSA150.02 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.93
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-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 N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid (CID 56947186) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-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-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid is Clc1ccc2nc(CNc3nc(N4CCNCC4)nc4c3ncn4-c3ccoc3)[nH]c2c1.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-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
The InChIKey is GERNFJKWIYYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN9O.C2HF3O2/c22-13-1-2-15-16(9-13)27-17(26-15)10-24-19-18-20(31(12-25-18)14-3-8-32-11-14)29-21(28-19)30-6-4-23-5-7-30;3-2(4,5)1(6)7/h1-3,8-9,11-12,23H,4-7,10H2,(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-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid has a molecular weight of 563.93 g/mol, XLogP of 3.59, 5 rotatable bonds, 4 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-piperazin-1-ylpurin-6-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56947186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).