(E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane

C51H44F12N8O3S — CID 145347148

IUPAC(E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane
SMILESCC.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(N2CCOCC2)cc1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(SN2CCC2)c1
InChIInChI=1S/C25H20F6N4O2.C24H18F6N4OS.C2H6/c26-24(27,28)17-11-16(12-18(13-17)25(29,30)31)23-33-6-5-19(34-23)14-21(22(32)36)15-1-3-20(4-2-15)35-7-9-37-10-8-35;25-23(26,27)16-9-15(10-17(12-16)24(28,29)30)22-32-6-5-18(33-22)13-20(21(31)35)14-3-1-4-19(11-14)36-34-7-2-8-34;1-2/h1-6,11-14H,7-10H2,(H2,32,36);1,3-6,9-13H,2,7-8H2,(H2,31,35);1-2H3/b21-14+;20-13+;
InChIKeyVFWMNBOEVLXEBZ-NUSXXQMVSA-N
MW1077.01 g/mol
LogP11.99
Rot. Bonds11

About (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane

(E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane (PubChem CID 145347148) has the molecular formula C51H44F12N8O3S and a molecular weight of 1077.01 g/mol. Its IUPAC name is (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane.

Molecular Properties

Compound Name(E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane
PubChem CID145347148
Molecular FormulaC51H44F12N8O3S
Molecular Weight1077.01 g/mol
Exact Mass1076.31
IUPAC Name(E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane
SMILESCC.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(N2CCOCC2)cc1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(SN2CCC2)c1
InChIInChI=1S/C25H20F6N4O2.C24H18F6N4OS.C2H6/c26-24(27,28)17-11-16(12-18(13-17)25(29,30)31)23-33-6-5-19(34-23)14-21(22(32)36)15-1-3-20(4-2-15)35-7-9-37-10-8-35;25-23(26,27)16-9-15(10-17(12-16)24(28,29)30)22-32-6-5-18(33-22)13-20(21(31)35)14-3-1-4-19(11-14)36-34-7-2-8-34;1-2/h1-6,11-14H,7-10H2,(H2,32,36);1,3-6,9-13H,2,7-8H2,(H2,31,35);1-2H3/b21-14+;20-13+;
InChIKeyVFWMNBOEVLXEBZ-NUSXXQMVSA-N
XLogP11.99
TPSA153.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.01
LogP ≤ 511.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane with MolForge

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Related Compounds

N-(4-Methyl-3-{4-[6-(3-morpholin-4-yl-propylamino)-pyridin-3-yl]-pyrimidin-2-ylamino}-phenyl)-3-trifluoromethyl-benzamide
CID 58774816
(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyridin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 66547718
(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyridin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
CID 66547719
(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyridin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
CID 66547720
(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyridin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
CID 66547889
(Z)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyridin-4-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
CID 66547890
(E)-N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyridin-4-yl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 66548057
N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 77137157
N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-methylbut-2-enamide
CID 77137158
N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]phenyl]-4-methyl-3-(trifluoromethyl)pent-2-enamide
CID 77137226
N-[4-[2-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-4-pyridinyl]piperazin-1-yl]-2-oxoethyl]phenyl]-4,4,4-trifluoro-3-phenylbut-2-enamide
CID 77137294
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-(2,2-dimethylmorpholin-4-yl)sulfonylphenyl]prop-2-enamide
CID 130176996

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane?
The IUPAC name of (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane (CID 145347148) is (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane.
What is the SMILES notation for (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane?
The canonical SMILES for (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane is CC.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(N2CCOCC2)cc1.NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(SN2CCC2)c1.
What is the InChIKey of (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane?
The InChIKey is VFWMNBOEVLXEBZ-NUSXXQMVSA-N. The full InChI is InChI=1S/C25H20F6N4O2.C24H18F6N4OS.C2H6/c26-24(27,28)17-11-16(12-18(13-17)25(29,30)31)23-33-6-5-19(34-23)14-21(22(32)36)15-1-3-20(4-2-15)35-7-9-37-10-8-35;25-23(26,27)16-9-15(10-17(12-16)24(28,29)30)22-32-6-5-18(33-22)13-20(21(31)35)14-3-1-4-19(11-14)36-34-7-2-8-34;1-2/h1-6,11-14H,7-10H2,(H2,32,36);1,3-6,9-13H,2,7-8H2,(H2,31,35);1-2H3/b21-14+;20-13+;.
What are the key properties of (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane?
(E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane has a molecular weight of 1077.01 g/mol, XLogP of 11.99, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-(azetidin-1-ylsulfanyl)phenyl]-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]prop-2-enamide;(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-morpholin-4-ylphenyl)prop-2-enamide;ethane is sourced from PubChem (CID 145347148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).