(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide

C24H25N5O2 — CID 162662254

IUPAC(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIInChI=1S/C24H25N5O2/c1-2-4-24(30)28-20-6-3-5-18(15-20)22-16-23(26-17-25-22)27-19-7-9-21(10-8-19)29-11-13-31-14-12-29/h2-10,15-17H,11-14H2,1H3,(H,28,30)(H,25,26,27)/b4-2+
InChIKeyZRGAZGLGTUNMDL-DUXPYHPUSA-N
MW415.50 g/mol
LogP4.24
Rot. Bonds6

About (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide

(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide (PubChem CID 162662254) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide
PubChem CID162662254
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1
InChIInChI=1S/C24H25N5O2/c1-2-4-24(30)28-20-6-3-5-18(15-20)22-16-23(26-17-25-22)27-19-7-9-21(10-8-19)29-11-13-31-14-12-29/h2-10,15-17H,11-14H2,1H3,(H,28,30)(H,25,26,27)/b4-2+
InChIKeyZRGAZGLGTUNMDL-DUXPYHPUSA-N
XLogP4.24
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(E)-N-[4-[[[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 155567447
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 162658060
(E)-N-[2-[3-[2-[2-(4-morpholin-4-ylphenyl)hydrazinyl]pyrimidin-4-yl]anilino]-2-oxoethyl]but-2-enamide
CID 165176071
4-[[6-(2-methoxyphenyl)pyrimidin-4-yl]amino]-N-(4-morpholin-4-ylphenyl)benzamide
CID 68913236
N-(3-methylphenyl)-6-(4-pyrrolidin-1-ylanilino)pyrimidine-4-carboxamide
CID 109356172
2-cyano-N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25062228
(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide
CID 146696115
(E)-N-[3-[[[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]methyl]phenyl]but-2-enamide
CID 155556321
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
CID 174978109
N-[3-[2-(4-morpholin-4-ylanilino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]phenyl]prop-2-enamide
CID 122616667
N-[4-(morpholin-4-ylmethyl)phenyl]-6-phenylpyrimidin-4-amine
CID 108773217
(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
CID 42602134

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide (CID 162662254) is (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide is C/C=C/C(=O)Nc1cccc(-c2cc(Nc3ccc(N4CCOCC4)cc3)ncn2)c1.
What is the InChIKey of (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide?
The InChIKey is ZRGAZGLGTUNMDL-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-2-4-24(30)28-20-6-3-5-18(15-20)22-16-23(26-17-25-22)27-19-7-9-21(10-8-19)29-11-13-31-14-12-29/h2-10,15-17H,11-14H2,1H3,(H,28,30)(H,25,26,27)/b4-2+.
What are the key properties of (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide?
(E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide has a molecular weight of 415.50 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-2-enamide is sourced from PubChem (CID 162662254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).