2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide

C24H24N6O2S — CID 59491631

IUPAC2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
SMILESN#CCC(=O)NCc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C24H24N6O2S/c25-11-9-22(31)27-17-18-1-7-21(8-2-18)33-23-10-12-26-24(29-23)28-19-3-5-20(6-4-19)30-13-15-32-16-14-30/h1-8,10,12H,9,13-17H2,(H,27,31)(H,26,28,29)
InChIKeyNXMCPFRKAZNPSK-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.74
Rot. Bonds8

About 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide

2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide (PubChem CID 59491631) has the molecular formula C24H24N6O2S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
PubChem CID59491631
Molecular FormulaC24H24N6O2S
Molecular Weight460.56 g/mol
Exact Mass460.17
IUPAC Name2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
SMILESN#CCC(=O)NCc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIInChI=1S/C24H24N6O2S/c25-11-9-22(31)27-17-18-1-7-21(8-2-18)33-23-10-12-26-24(29-23)28-19-3-5-20(6-4-19)30-13-15-32-16-14-30/h1-8,10,12H,9,13-17H2,(H,27,31)(H,26,28,29)
InChIKeyNXMCPFRKAZNPSK-UHFFFAOYSA-N
XLogP3.74
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[4-[2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491477
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673
5-amino-1-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
CID 59491496
5-amino-3-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]imidazole-4-carbonitrile
CID 59491738
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491739
4-[4-[[amino-[(Z)-2-aminoethenyl]amino]methyl]phenyl]sulfanyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 143728199
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146
2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491712
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide
CID 59491805
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide?
The IUPAC name of 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide (CID 59491631) is 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide.
What is the SMILES notation for 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide?
The canonical SMILES for 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide is N#CCC(=O)NCc1ccc(Sc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1.
What is the InChIKey of 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide?
The InChIKey is NXMCPFRKAZNPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c25-11-9-22(31)27-17-18-1-7-21(8-2-18)33-23-10-12-26-24(29-23)28-19-3-5-20(6-4-19)30-13-15-32-16-14-30/h1-8,10,12H,9,13-17H2,(H,27,31)(H,26,28,29).
What are the key properties of 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide?
2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide has a molecular weight of 460.56 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide is sourced from PubChem (CID 59491631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).