1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide

C16H21N7O2S — CID 122308347

IUPAC1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
SMILESCC(C)n1cnc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)c1
InChIInChI=1S/C16H21N7O2S/c1-13(2)23-10-16(20-12-23)26(24,25)21-6-5-17-14-9-15(19-11-18-14)22-7-3-4-8-22/h3-4,7-13,21H,5-6H2,1-2H3,(H,17,18,19)
InChIKeyFFQOHEWBUSNLQW-UHFFFAOYSA-N
MW375.46 g/mol
LogP1.44
Rot. Bonds8

About 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide

1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide (PubChem CID 122308347) has the molecular formula C16H21N7O2S and a molecular weight of 375.46 g/mol. Its IUPAC name is 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
PubChem CID122308347
Molecular FormulaC16H21N7O2S
Molecular Weight375.46 g/mol
Exact Mass375.15
IUPAC Name1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
SMILESCC(C)n1cnc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)c1
InChIInChI=1S/C16H21N7O2S/c1-13(2)23-10-16(20-12-23)26(24,25)21-6-5-17-14-9-15(19-11-18-14)22-7-3-4-8-22/h3-4,7-13,21H,5-6H2,1-2H3,(H,17,18,19)
InChIKeyFFQOHEWBUSNLQW-UHFFFAOYSA-N
XLogP1.44
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.44
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

1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122327738
5-chloro-2-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308308
2,5-dimethoxy-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308110
4-nitro-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122308396
N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]quinoline-8-sulfonamide
CID 122308122
1-(4-fluorophenyl)-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]methanesulfonamide
CID 122308318
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-propan-2-ylimidazole-4-sulfonamide
CID 122328885
1-methylsulfonyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]piperidine-4-carboxamide
CID 71799996
1-methyl-2-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122327759
1-methyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]imidazole-4-sulfonamide
CID 122314441
4-methyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308022
3,4-dimethyl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308024

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide?
The IUPAC name of 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide (CID 122308347) is 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide is CC(C)n1cnc(S(=O)(=O)NCCNc2cc(-n3cccc3)ncn2)c1.
What is the InChIKey of 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide?
The InChIKey is FFQOHEWBUSNLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2S/c1-13(2)23-10-16(20-12-23)26(24,25)21-6-5-17-14-9-15(19-11-18-14)22-7-3-4-8-22/h3-4,7-13,21H,5-6H2,1-2H3,(H,17,18,19).
What are the key properties of 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide?
1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide has a molecular weight of 375.46 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[2-[(6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide is sourced from PubChem (CID 122308347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).