N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

C26H28N6O2S — CID 59491549

IUPACN-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CCNc1cc(Sc2ccc(NC(=O)C=C)cc2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C26H28N6O2S/c1-3-13-27-23-18-25(35-22-11-7-19(8-12-22)28-24(33)4-2)31-26(30-23)29-20-5-9-21(10-6-20)32-14-16-34-17-15-32/h3-12,18H,1-2,13-17H2,(H,28,33)(H2,27,29,30,31)
InChIKeySOKQAICEGHJGLJ-UHFFFAOYSA-N
MW488.62 g/mol
LogP4.93
Rot. Bonds10

About N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide

N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 59491549) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
PubChem CID59491549
Molecular FormulaC26H28N6O2S
Molecular Weight488.62 g/mol
Exact Mass488.20
IUPAC NameN-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CCNc1cc(Sc2ccc(NC(=O)C=C)cc2)nc(Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C26H28N6O2S/c1-3-13-27-23-18-25(35-22-11-7-19(8-12-22)28-24(33)4-2)31-26(30-23)29-20-5-9-21(10-6-20)32-14-16-34-17-15-32/h3-12,18H,1-2,13-17H2,(H,28,33)(H2,27,29,30,31)
InChIKeySOKQAICEGHJGLJ-UHFFFAOYSA-N
XLogP4.93
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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
(Z)-3-chloro-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491739
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
N-[2-[7-fluoro-2-(4-morpholin-4-ylanilino)quinazolin-8-yl]-4-pyridinyl]prop-2-enamide
CID 118162939
N-[3-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]-1-methylindol-6-yl]prop-2-enamide
CID 164911607
N-[1-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]indol-5-yl]prop-2-enamide
CID 171725392
N-[4-[5-amino-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 59491723
N-[3-[[2-(4-morpholin-4-ylanilino)-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 155530459
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667
2-cyano-N-[[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]methyl]acetamide
CID 59491631

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide (CID 59491549) is N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is C=CCNc1cc(Sc2ccc(NC(=O)C=C)cc2)nc(Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is SOKQAICEGHJGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-3-13-27-23-18-25(35-22-11-7-19(8-12-22)28-24(33)4-2)31-26(30-23)29-20-5-9-21(10-6-20)32-14-16-34-17-15-32/h3-12,18H,1-2,13-17H2,(H,28,33)(H2,27,29,30,31).
What are the key properties of N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide?
N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 488.62 g/mol, XLogP of 4.93, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-morpholin-4-ylanilino)-6-(prop-2-enylamino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 59491549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).