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

C22H28N6O2 — CID 18332623

IUPACpropan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(C(C)Nc2nccc(-n3cnc4ccccc43)n2)C1
InChIInChI=1S/C22H28N6O2/c1-15(2)30-22(29)27-12-6-7-17(13-27)16(3)25-21-23-11-10-20(26-21)28-14-24-18-8-4-5-9-19(18)28/h4-5,8-11,14-17H,6-7,12-13H2,1-3H3,(H,23,25,26)
InChIKeyMIVQYTQXZILOPS-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.87
Rot. Bonds5

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

propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (PubChem CID 18332623) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
PubChem CID18332623
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Namepropan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(C(C)Nc2nccc(-n3cnc4ccccc43)n2)C1
InChIInChI=1S/C22H28N6O2/c1-15(2)30-22(29)27-12-6-7-17(13-27)16(3)25-21-23-11-10-20(26-21)28-14-24-18-8-4-5-9-19(18)28/h4-5,8-11,14-17H,6-7,12-13H2,1-3H3,(H,23,25,26)
InChIKeyMIVQYTQXZILOPS-UHFFFAOYSA-N
XLogP3.87
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 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 propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate (CID 18332623) is propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCCC(C(C)Nc2nccc(-n3cnc4ccccc43)n2)C1.
What is the InChIKey of propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
The InChIKey is MIVQYTQXZILOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-15(2)30-22(29)27-12-6-7-17(13-27)16(3)25-21-23-11-10-20(26-21)28-14-24-18-8-4-5-9-19(18)28/h4-5,8-11,14-17H,6-7,12-13H2,1-3H3,(H,23,25,26).
What are the key properties of propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate?
propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate has a molecular weight of 408.51 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[1-[[4-(benzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18332623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).