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

C16H25N7O2S — CID 122327738

IUPAC1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
SMILESCC(C)n1cnc(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)c1
InChIInChI=1S/C16H25N7O2S/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/h9-13,21H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyVFRQZMKLYPBGBP-UHFFFAOYSA-N
MW379.49 g/mol
LogP1.24
Rot. Bonds8

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

1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide (PubChem CID 122327738) has the molecular formula C16H25N7O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide.

Molecular Properties

Compound Name1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
PubChem CID122327738
Molecular FormulaC16H25N7O2S
Molecular Weight379.49 g/mol
Exact Mass379.18
IUPAC Name1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
SMILESCC(C)n1cnc(S(=O)(=O)NCCNc2cc(N3CCCC3)ncn2)c1
InChIInChI=1S/C16H25N7O2S/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/h9-13,21H,3-8H2,1-2H3,(H,17,18,19)
InChIKeyVFRQZMKLYPBGBP-UHFFFAOYSA-N
XLogP1.24
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.24
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-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122308347
1-methyl-2-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122327759
N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrrolidine-1-sulfonamide
CID 122327764
1-methyl-N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide
CID 122326618
1-ethyl-3,5-dimethyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-sulfonamide
CID 122327740
N-[2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]thiophene-2-sulfonamide
CID 133397420
4-cyano-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327763
2,5-dichloro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327483
4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327789
N-[3-methyl-4-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethylsulfamoyl]phenyl]acetamide
CID 122327735
2-methyl-N-[3-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]propyl]propanamide
CID 100650371
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-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide?
The IUPAC name of 1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide (CID 122327738) is 1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide.
What is the SMILES notation for 1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide?
The canonical SMILES for 1-propan-2-yl-N-[2-[(6-pyrrolidin-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-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide?
The InChIKey is VFRQZMKLYPBGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N7O2S/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/h9-13,21H,3-8H2,1-2H3,(H,17,18,19).
What are the key properties of 1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide?
1-propan-2-yl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide has a molecular weight of 379.49 g/mol, XLogP of 1.24, 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-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]imidazole-4-sulfonamide is sourced from PubChem (CID 122327738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).