1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide

C17H27N7O2S — CID 122327740

IUPAC1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
SMILESCCn1nc(C)c(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)c1C
InChIInChI=1S/C17H27N7O2S/c1-4-24-14(3)17(13(2)22-24)27(25,26)21-8-7-18-15-11-16(20-12-19-15)23-9-5-6-10-23/h11-12,21H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyNHUPLSMVDCAVGF-UHFFFAOYSA-N
MW393.52 g/mol
LogP1.30
Rot. Bonds8

About 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide

1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide (PubChem CID 122327740) has the molecular formula C17H27N7O2S and a molecular weight of 393.52 g/mol. Its IUPAC name is 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
PubChem CID122327740
Molecular FormulaC17H27N7O2S
Molecular Weight393.52 g/mol
Exact Mass393.19
IUPAC Name1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
SMILESCCn1nc(C)c(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)c1C
InChIInChI=1S/C17H27N7O2S/c1-4-24-14(3)17(13(2)22-24)27(25,26)21-8-7-18-15-11-16(20-12-19-15)23-9-5-6-10-23/h11-12,21H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyNHUPLSMVDCAVGF-UHFFFAOYSA-N
XLogP1.30
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-ethyl-3,5-dimethylpyrazole-4-sulfonamide
CID 122289779
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-1-sulfonamide
CID 122327764
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
1,3,5-trimethyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyrazole-4-sulfonamide
CID 122291000
1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122327738
4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327789
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483
N-[3-methyl-4-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]phenyl]acetamide
CID 122327735
N-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397420
1-methyl-2-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122327759
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 70703791
11-oxo-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 122327739

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide (CID 122327740) is 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide is CCn1nc(C)c(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)c1C.
What is the InChIKey of 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide?
The InChIKey is NHUPLSMVDCAVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O2S/c1-4-24-14(3)17(13(2)22-24)27(25,26)21-8-7-18-15-11-16(20-12-19-15)23-9-5-6-10-23/h11-12,21H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide?
1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide has a molecular weight of 393.52 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 122327740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).