azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone

C22H27N5O2 — CID 109055810

IUPACazepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
SMILESO=C(c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1)N1CCCCCC1
InChIInChI=1S/C22H27N5O2/c28-20(25-11-3-1-2-4-12-25)18-7-5-8-19(17-18)21(29)26-13-15-27(16-14-26)22-23-9-6-10-24-22/h5-10,17H,1-4,11-16H2
InChIKeyXHRZUPVCSQXFAI-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.46
Rot. Bonds3

About azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone

azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone (PubChem CID 109055810) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
PubChem CID109055810
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Nameazepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone
SMILESO=C(c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1)N1CCCCCC1
InChIInChI=1S/C22H27N5O2/c28-20(25-11-3-1-2-4-12-25)18-7-5-8-19(17-18)21(29)26-13-15-27(16-14-26)22-23-9-6-10-24-22/h5-10,17H,1-4,11-16H2
InChIKeyXHRZUPVCSQXFAI-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051678
piperidin-1-yl-[2-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-4-pyridinyl]methanone
CID 109081080
(3-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 4993620
phenyl-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methanone
CID 39998474
(3-phenoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 5137959
(3-methylsulfinylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 146127206
(4-pyrimidin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylphenyl)methanone
CID 110295154
[3-(azepan-1-ylsulfonyl)-4-chlorophenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2479205
(4-pyrimidin-2-ylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987866
(4-pyrimidin-2-ylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 26519874
1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one
CID 72844062
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647571

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone (CID 109055810) is azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone is O=C(c1cccc(C(=O)N2CCN(c3ncccn3)CC2)c1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone?
The InChIKey is XHRZUPVCSQXFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c28-20(25-11-3-1-2-4-12-25)18-7-5-8-19(17-18)21(29)26-13-15-27(16-14-26)22-23-9-6-10-24-22/h5-10,17H,1-4,11-16H2.
What are the key properties of azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone?
azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone has a molecular weight of 393.49 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methanone is sourced from PubChem (CID 109055810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).