1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone

C26H28N6O — CID 18332602

IUPAC1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C26H28N6O/c1-19(21-10-7-15-31(17-21)25(33)16-20-8-3-2-4-9-20)29-26-27-14-13-24(30-26)32-18-28-22-11-5-6-12-23(22)32/h2-6,8-9,11-14,18-19,21H,7,10,15-17H2,1H3,(H,27,29,30)
InChIKeyAWLLLUUZEDOUOR-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.10
Rot. Bonds6

About 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone

1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone (PubChem CID 18332602) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone
PubChem CID18332602
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC Name1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Cc2ccccc2)C1
InChIInChI=1S/C26H28N6O/c1-19(21-10-7-15-31(17-21)25(33)16-20-8-3-2-4-9-20)29-26-27-14-13-24(30-26)32-18-28-22-11-5-6-12-23(22)32/h2-6,8-9,11-14,18-19,21H,7,10,15-17H2,1H3,(H,27,29,30)
InChIKeyAWLLLUUZEDOUOR-UHFFFAOYSA-N
XLogP4.10
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone 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 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone (CID 18332602) is 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)Cc2ccccc2)C1.
What is the InChIKey of 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone?
The InChIKey is AWLLLUUZEDOUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-19(21-10-7-15-31(17-21)25(33)16-20-8-3-2-4-9-20)29-26-27-14-13-24(30-26)32-18-28-22-11-5-6-12-23(22)32/h2-6,8-9,11-14,18-19,21H,7,10,15-17H2,1H3,(H,27,29,30).
What are the key properties of 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone?
1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone has a molecular weight of 440.55 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 18332602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).