(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide

C26H28N4O2S — CID 160817173

IUPAC(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide
SMILESC/C=C(\C)C(=O)Nc1cccc(Sc2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C26H28N4O2S/c1-3-19(2)26(31)28-21-5-4-6-23(18-21)33-25-11-12-27-24(29-25)17-20-7-9-22(10-8-20)30-13-15-32-16-14-30/h3-12,18H,13-17H2,1-2H3,(H,28,31)/b19-3+
InChIKeySFAZBXBRILSNHX-QBROUFQSSA-N
MW460.60 g/mol
LogP4.96
Rot. Bonds7

About (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide

(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide (PubChem CID 160817173) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide
PubChem CID160817173
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide
SMILESC/C=C(\C)C(=O)Nc1cccc(Sc2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C26H28N4O2S/c1-3-19(2)26(31)28-21-5-4-6-23(18-21)33-25-11-12-27-24(29-25)17-20-7-9-22(10-8-20)30-13-15-32-16-14-30/h3-12,18H,13-17H2,1-2H3,(H,28,31)/b19-3+
InChIKeySFAZBXBRILSNHX-QBROUFQSSA-N
XLogP4.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]-2-oxopropanamide
CID 161282710
(E)-3-chloro-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 146873375
N-[2-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 161009849
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491751
4-[4-[[4-[4-(tetrazol-1-yl)phenyl]sulfanylpyrimidin-2-yl]methyl]phenyl]morpholine
CID 158128104
N-[3-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]-3-phenylprop-2-ynamide
CID 59491805
N'-(3-methoxyphenyl)-N-[3-(4-morpholin-4-ylphenyl)propyl]oxamide
CID 16892181
N-(3-acetylphenyl)-4-morpholin-4-ylpyridine-2-carboxamide
CID 109206676
(2S)-2-hydroxy-2-methyl-N-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]butanamide
CID 69021708
(E)-4-[4-[5-methyl-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 149173125
3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
CID 159191974
N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491673

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide?
The IUPAC name of (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide (CID 160817173) is (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide.
What is the SMILES notation for (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide?
The canonical SMILES for (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide is C/C=C(\C)C(=O)Nc1cccc(Sc2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide?
The InChIKey is SFAZBXBRILSNHX-QBROUFQSSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-3-19(2)26(31)28-21-5-4-6-23(18-21)33-25-11-12-27-24(29-25)17-20-7-9-22(10-8-20)30-13-15-32-16-14-30/h3-12,18H,13-17H2,1-2H3,(H,28,31)/b19-3+.
What are the key properties of (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide?
(E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide has a molecular weight of 460.60 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-N-[3-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]sulfanylphenyl]but-2-enamide is sourced from PubChem (CID 160817173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).