benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

C26H28N6O2 — CID 15550584

IUPACbenzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H28N6O2/c1-19(21-10-7-15-31(16-21)26(33)34-17-20-8-3-2-4-9-20)29-25-27-14-13-24(30-25)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)
InChIKeySLOJLKRVUQPACK-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.66
Rot. Bonds6

About benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate

benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 15550584) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID15550584
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Namebenzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H28N6O2/c1-19(21-10-7-15-31(16-21)26(33)34-17-20-8-3-2-4-9-20)29-25-27-14-13-24(30-25)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)
InChIKeySLOJLKRVUQPACK-UHFFFAOYSA-N
XLogP4.66
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate 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 benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 15550584) is benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is CC(Nc1nccc(-n2cnc3ccccc32)n1)C1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is SLOJLKRVUQPACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-19(21-10-7-15-31(16-21)26(33)34-17-20-8-3-2-4-9-20)29-25-27-14-13-24(30-25)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 benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 456.55 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 15550584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).