1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide

C17H24N6O3S — CID 71799996

IUPAC1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCNc2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C17H24N6O3S/c1-27(25,26)23-10-4-14(5-11-23)17(24)19-7-6-18-15-12-16(21-13-20-15)22-8-2-3-9-22/h2-3,8-9,12-14H,4-7,10-11H2,1H3,(H,19,24)(H,18,20,21)
InChIKeyMDMWENGMBMOZES-UHFFFAOYSA-N
MW392.49 g/mol
LogP0.47
Rot. Bonds7

About 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide

1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide (PubChem CID 71799996) has the molecular formula C17H24N6O3S and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide
PubChem CID71799996
Molecular FormulaC17H24N6O3S
Molecular Weight392.49 g/mol
Exact Mass392.16
IUPAC Name1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)NCCNc2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C17H24N6O3S/c1-27(25,26)23-10-4-14(5-11-23)17(24)19-7-6-18-15-12-16(21-13-20-15)22-8-2-3-9-22/h2-3,8-9,12-14H,4-7,10-11H2,1H3,(H,19,24)(H,18,20,21)
InChIKeyMDMWENGMBMOZES-UHFFFAOYSA-N
XLogP0.47
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide 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

N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclopentanecarboxamide
CID 71799969
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 122327457
1-methylsulfonyl-N-[2-[(6-pyrazol-1-ylpyridazin-3-yl)amino]ethyl]piperidine-4-carboxamide
CID 122292675
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclobutanecarboxamide
CID 122308607
1-(3,4-dimethylphenyl)-5-oxo-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-3-carboxamide
CID 122308134
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122290861
1-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)piperidine-4-carboxamide
CID 19332404
N-[2-[(6-methylpyrimidin-4-yl)amino]ethyl]cyclopropanecarboxamide
CID 115620732
1-methylsulfonyl-N-[2-(1,3-oxazol-4-yl)ethyl]piperidine-4-carboxamide
CID 110721980
N-[2-[[6-(ethylamino)pyrimidin-4-yl]amino]ethyl]cyclopropanecarboxamide
CID 113481499
N-[4-[(6-imidazol-1-ylpyrimidin-4-yl)amino]phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 122291300
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide (CID 71799996) is 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)NCCNc2cc(-n3cccc3)ncn2)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide?
The InChIKey is MDMWENGMBMOZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O3S/c1-27(25,26)23-10-4-14(5-11-23)17(24)19-7-6-18-15-12-16(21-13-20-15)22-8-2-3-9-22/h2-3,8-9,12-14H,4-7,10-11H2,1H3,(H,19,24)(H,18,20,21).
What are the key properties of 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide has a molecular weight of 392.49 g/mol, XLogP of 0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 71799996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).