(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

C23H22ClN5O2S — CID 59491739

IUPAC(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESO=C(/C=C\Cl)Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H22ClN5O2S/c24-11-9-21(30)26-17-3-7-20(8-4-17)32-22-10-12-25-23(28-22)27-18-1-5-19(6-2-18)29-13-15-31-16-14-29/h1-12H,13-16H2,(H,26,30)(H,25,27,28)/b11-9-
InChIKeyBQBJLUMVNUSKQT-LUAWRHEFSA-N
MW467.98 g/mol
LogP4.90
Rot. Bonds7

About (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 59491739) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID59491739
Molecular FormulaC23H22ClN5O2S
Molecular Weight467.98 g/mol
Exact Mass467.12
IUPAC Name(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESO=C(/C=C\Cl)Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C23H22ClN5O2S/c24-11-9-21(30)26-17-3-7-20(8-4-17)32-22-10-12-25-23(28-22)27-18-1-5-19(6-2-18)29-13-15-31-16-14-29/h1-12H,13-16H2,(H,26,30)(H,25,27,28)/b11-9-
InChIKeyBQBJLUMVNUSKQT-LUAWRHEFSA-N
XLogP4.90
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
CID 59491631
(E)-3-chloro-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 146873375
4-[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]phenyl]sulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 143728199
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide
CID 59491805
N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491549
5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
CID 59491738
2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491477
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723
5-amino-1-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
CID 59491496
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (CID 59491739) is (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is O=C(/C=C\Cl)Nc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is BQBJLUMVNUSKQT-LUAWRHEFSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c24-11-9-21(30)26-17-3-7-20(8-4-17)32-22-10-12-25-23(28-22)27-18-1-5-19(6-2-18)29-13-15-31-16-14-29/h1-12H,13-16H2,(H,26,30)(H,25,27,28)/b11-9-.
What are the key properties of (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 467.98 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 59491739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).