4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

C24H30N6O3S — CID 68881901

IUPAC4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C=C(C)C)n3CC3CC3)n2)cc1
InChIInChI=1S/C24H30N6O3S/c1-17(2)14-23-26-15-22(30(23)16-18-4-5-18)21-10-11-25-24(29-21)28-19-6-8-20(9-7-19)34(31,32)27-12-13-33-3/h6-11,14-15,18,27H,4-5,12-13,16H2,1-3H3,(H,25,28,29)
InChIKeyWTKCVBNVJVGDIY-UHFFFAOYSA-N
MW482.61 g/mol
LogP3.84
Rot. Bonds11

About 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide

4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 68881901) has the molecular formula C24H30N6O3S and a molecular weight of 482.61 g/mol. Its IUPAC name is 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID68881901
Molecular FormulaC24H30N6O3S
Molecular Weight482.61 g/mol
Exact Mass482.21
IUPAC Name4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C=C(C)C)n3CC3CC3)n2)cc1
InChIInChI=1S/C24H30N6O3S/c1-17(2)14-23-26-15-22(30(23)16-18-4-5-18)21-10-11-25-24(29-21)28-19-6-8-20(9-7-19)34(31,32)27-12-13-33-3/h6-11,14-15,18,27H,4-5,12-13,16H2,1-3H3,(H,25,28,29)
InChIKeyWTKCVBNVJVGDIY-UHFFFAOYSA-N
XLogP3.84
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.61
LogP ≤ 53.84
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-methoxyethyl)-4-[[4-[2-(methoxymethyl)-3-methylimidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 69314380
4-[(4-imidazo[1,2-a]pyrimidin-3-ylpyrimidin-2-yl)amino]-N-(2-methoxyethyl)benzenesulfonamide
CID 170987320
N-cyclobutyl-4-[[4-[3-(cyclopropylmethyl)-2-methylimidazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68882403
N-(cyclopropylmethyl)-4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10294302
4-[(4-imidazo[1,2-a]pyridin-3-ylpyrimidin-2-yl)amino]-N-(3-methoxypropyl)benzenesulfonamide
CID 6539026
N-(2-ethoxyethyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 24887950
N-(2-methoxyethyl)-4-[[4-[2-(2-methyl-1-oxopropan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 87890834
4-(cyclopropylamino)-2-[4-(2-methoxyethylsulfamoyl)anilino]pyrimidine-5-carboxamide
CID 58014791
N-[3-(dimethylamino)propyl]-4-[[4-(4-methylsulfonylphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68674614
N-(cyclopropylmethyl)-4-[[4-[5-(2-methoxybuta-1,3-dienyl)-6-methyl-3,4-dihydro-2H-pyridin-1-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 90940042
3-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 55979736
4-(2-methyl-3-propan-2-ylimidazol-4-yl)-N-(4-propylsulfonylphenyl)pyrimidin-2-amine
CID 44588964

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide (CID 68881901) is 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C=C(C)C)n3CC3CC3)n2)cc1.
What is the InChIKey of 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is WTKCVBNVJVGDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3S/c1-17(2)14-23-26-15-22(30(23)16-18-4-5-18)21-10-11-25-24(29-21)28-19-6-8-20(9-7-19)34(31,32)27-12-13-33-3/h6-11,14-15,18,27H,4-5,12-13,16H2,1-3H3,(H,25,28,29).
What are the key properties of 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide?
4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 482.61 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(cyclopropylmethyl)-2-(2-methylprop-1-enyl)imidazol-4-yl]pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 68881901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).