N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

C24H27N5O3S2 — CID 59491600

IUPACN-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2ccnc(Nc3cccc(S(=O)(=O)NCCC(C)C)c3)n2)cc1
InChIInChI=1S/C24H27N5O3S2/c1-4-22(30)27-18-8-10-20(11-9-18)33-23-13-14-25-24(29-23)28-19-6-5-7-21(16-19)34(31,32)26-15-12-17(2)3/h4-11,13-14,16-17,26H,1,12,15H2,2-3H3,(H,27,30)(H,25,28,29)
InChIKeyHQKYHAIMYKGTLZ-UHFFFAOYSA-N
MW497.65 g/mol
LogP4.82
Rot. Bonds11

About N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 59491600) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID59491600
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC NameN-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Sc2ccnc(Nc3cccc(S(=O)(=O)NCCC(C)C)c3)n2)cc1
InChIInChI=1S/C24H27N5O3S2/c1-4-22(30)27-18-8-10-20(11-9-18)33-23-13-14-25-24(29-23)28-19-6-5-7-21(16-19)34(31,32)26-15-12-17(2)3/h4-11,13-14,16-17,26H,1,12,15H2,2-3H3,(H,27,30)(H,25,28,29)
InChIKeyHQKYHAIMYKGTLZ-UHFFFAOYSA-N
XLogP4.82
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(3-chloroanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491494
N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491455
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
N-[4-[2-[3-(benzylsulfamoyl)anilino]pyrimidin-1-ium-4-yl]sulfanylphenyl]prop-2-enamide
CID 143728213
N-[3-[(4-pyridin-2-ylsulfanylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
CID 24989915
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
2-[[2-[4-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 122620241
N-(3-methoxyphenyl)-3-(3-methylbutylsulfamoyl)benzamide
CID 109065294
N-[4-[2-[(3-methoxy-4-sulfamoylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 157339308

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (CID 59491600) is N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Sc2ccnc(Nc3cccc(S(=O)(=O)NCCC(C)C)c3)n2)cc1.
What is the InChIKey of N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is HQKYHAIMYKGTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-4-22(30)27-18-8-10-20(11-9-18)33-23-13-14-25-24(29-23)28-19-6-5-7-21(16-19)34(31,32)26-15-12-17(2)3/h4-11,13-14,16-17,26H,1,12,15H2,2-3H3,(H,27,30)(H,25,28,29).
What are the key properties of N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 497.65 g/mol, XLogP of 4.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[3-(3-methylbutylsulfamoyl)anilino]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 59491600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).