2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

C26H27F3N6O5 — CID 117076939

IUPAC2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)Cc1ccc(OCCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O3.C2HF3O2/c1-32-13-11-26-23(31)14-16-2-5-18(6-3-16)33-12-9-22-28-20-7-4-17(15-21(20)29-22)19-8-10-27-24(25)30-19;3-2(4,5)1(6)7/h2-8,10,15H,9,11-14H2,1H3,(H,26,31)(H,28,29)(H2,25,27,30);(H,6,7)
InChIKeyIGCPNILYEKNWMP-UHFFFAOYSA-N
MW560.53 g/mol
LogP3.16
Rot. Bonds10

About 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid

2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (PubChem CID 117076939) has the molecular formula C26H27F3N6O5 and a molecular weight of 560.53 g/mol. Its IUPAC name is 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
PubChem CID117076939
Molecular FormulaC26H27F3N6O5
Molecular Weight560.53 g/mol
Exact Mass560.20
IUPAC Name2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid
SMILESCOCCNC(=O)Cc1ccc(OCCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H26N6O3.C2HF3O2/c1-32-13-11-26-23(31)14-16-2-5-18(6-3-16)33-12-9-22-28-20-7-4-17(15-21(20)29-22)19-8-10-27-24(25)30-19;3-2(4,5)1(6)7/h2-8,10,15H,9,11-14H2,1H3,(H,26,31)(H,28,29)(H2,25,27,30);(H,6,7)
InChIKeyIGCPNILYEKNWMP-UHFFFAOYSA-N
XLogP3.16
TPSA165.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.53
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;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 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid (CID 117076939) is 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is COCCNC(=O)Cc1ccc(OCCc2nc3ccc(-c4ccnc(N)n4)cc3[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is IGCPNILYEKNWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3.C2HF3O2/c1-32-13-11-26-23(31)14-16-2-5-18(6-3-16)33-12-9-22-28-20-7-4-17(15-21(20)29-22)19-8-10-27-24(25)30-19;3-2(4,5)1(6)7/h2-8,10,15H,9,11-14H2,1H3,(H,26,31)(H,28,29)(H2,25,27,30);(H,6,7).
What are the key properties of 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid?
2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.53 g/mol, XLogP of 3.16, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]ethoxy]phenyl]-N-(2-methoxyethyl)acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).