(Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

C24H20FN5O2S — CID 71014807

IUPAC(Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\C2CC2)cc1Nc1ncc(F)c(Sc2ccccc2)n1
InChIInChI=1S/C24H20FN5O2S/c1-32-21-10-9-17(28-22(31)16(13-26)11-15-7-8-15)12-20(21)29-24-27-14-19(25)23(30-24)33-18-5-3-2-4-6-18/h2-6,9-12,14-15H,7-8H2,1H3,(H,28,31)(H,27,29,30)/b16-11-
InChIKeyLBVJNYSFMLAIJB-WJDWOHSUSA-N
MW461.52 g/mol
LogP5.32
Rot. Bonds8

About (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide

(Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 71014807) has the molecular formula C24H20FN5O2S and a molecular weight of 461.52 g/mol. Its IUPAC name is (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID71014807
Molecular FormulaC24H20FN5O2S
Molecular Weight461.52 g/mol
Exact Mass461.13
IUPAC Name(Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\C2CC2)cc1Nc1ncc(F)c(Sc2ccccc2)n1
InChIInChI=1S/C24H20FN5O2S/c1-32-21-10-9-17(28-22(31)16(13-26)11-15-7-8-15)12-20(21)29-24-27-14-19(25)23(30-24)33-18-5-3-2-4-6-18/h2-6,9-12,14-15H,7-8H2,1H3,(H,28,31)(H,27,29,30)/b16-11-
InChIKeyLBVJNYSFMLAIJB-WJDWOHSUSA-N
XLogP5.32
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
2-N-(5-amino-2-methoxyphenyl)-5-fluoro-4-N-phenylpyrimidine-2,4-diamine
CID 89188920
(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 78906091
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-phenylsulfanylanilino)prop-2-enamide
CID 108828462
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825887
(Z)-3-(4-anilinoanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827797
2-cyano-3-cyclopropyl-N-[3-hydroxy-4-[4-(trifluoromethoxy)phenoxy]phenyl]prop-2-enamide
CID 67878797
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
(E)-N-[3-[(4-anilino-5-fluoropyrimidin-2-yl)amino]phenyl]-2-cyano-4-(dimethylamino)-4-methylpent-2-enamide
CID 71014734
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108815253
5-fluoro-2-N-(2-methoxy-5-nitrophenyl)-4-N-phenylpyrimidine-2,4-diamine
CID 71014659

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide (CID 71014807) is (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\C2CC2)cc1Nc1ncc(F)c(Sc2ccccc2)n1.
What is the InChIKey of (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is LBVJNYSFMLAIJB-WJDWOHSUSA-N. The full InChI is InChI=1S/C24H20FN5O2S/c1-32-21-10-9-17(28-22(31)16(13-26)11-15-7-8-15)12-20(21)29-24-27-14-19(25)23(30-24)33-18-5-3-2-4-6-18/h2-6,9-12,14-15H,7-8H2,1H3,(H,28,31)(H,27,29,30)/b16-11-.
What are the key properties of (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide?
(Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 461.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-cyclopropyl-N-[3-[(5-fluoro-4-phenylsulfanylpyrimidin-2-yl)amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 71014807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).