(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide

C124H118Cl4F2N30O8 — CID 159305027

IUPAC(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1.C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1.Cc1cccc(Nc2cc(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)ncn2)c1
InChIInChI=1S/C28H28ClN7O2.C26H21ClFN5O2.C25H21ClN6O2.C23H26N6O.C22H22ClFN6O/c1-36(2)14-6-10-28(37)35-21-9-5-8-20(15-21)33-26-17-27(32-19-31-26)34-22-11-12-25(24(29)16-22)38-18-23-7-3-4-13-30-23;1-2-26(34)33-20-8-4-7-19(12-20)31-24-14-25(30-16-29-24)32-21-9-10-23(22(27)13-21)35-15-17-5-3-6-18(28)11-17;1-2-25(33)32-18-8-5-7-17(12-18)30-23-14-24(29-16-28-23)31-19-9-10-22(21(26)13-19)34-15-20-6-3-4-11-27-20;1-17-7-4-8-18(13-17)26-21-15-22(25-16-24-21)27-19-9-5-10-20(14-19)28-23(30)11-6-12-29(2)3;1-30(2)10-4-7-22(31)29-16-6-3-5-15(11-16)27-20-13-21(26-14-25-20)28-17-8-9-19(24)18(23)12-17/h3-13,15-17,19H,14,18H2,1-2H3,(H,35,37)(H2,31,32,33,34);2-14,16H,1,15H2,(H,33,34)(H2,29,30,31,32);2-14,16H,1,15H2,(H,32,33)(H2,28,29,30,31);4-11,13-16H,12H2,1-3H3,(H,28,30)(H2,24,25,26,27);3-9,11-14H,10H2,1-2H3,(H,29,31)(H2,25,26,27,28)/b10-6+;;;11-6+;7-4+
InChIKeyLBURIFSBSITWNT-LQANMGRDSA-N
MW2336.32 g/mol
LogP26.96
Rot. Bonds45

About (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide

(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide (PubChem CID 159305027) has the molecular formula C124H118Cl4F2N30O8 and a molecular weight of 2336.32 g/mol. Its IUPAC name is (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
PubChem CID159305027
Molecular FormulaC124H118Cl4F2N30O8
Molecular Weight2336.32 g/mol
Exact Mass2332.85
IUPAC Name(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1.C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1.Cc1cccc(Nc2cc(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)ncn2)c1
InChIInChI=1S/C28H28ClN7O2.C26H21ClFN5O2.C25H21ClN6O2.C23H26N6O.C22H22ClFN6O/c1-36(2)14-6-10-28(37)35-21-9-5-8-20(15-21)33-26-17-27(32-19-31-26)34-22-11-12-25(24(29)16-22)38-18-23-7-3-4-13-30-23;1-2-26(34)33-20-8-4-7-19(12-20)31-24-14-25(30-16-29-24)32-21-9-10-23(22(27)13-21)35-15-17-5-3-6-18(28)11-17;1-2-25(33)32-18-8-5-7-17(12-18)30-23-14-24(29-16-28-23)31-19-9-10-22(21(26)13-19)34-15-20-6-3-4-11-27-20;1-17-7-4-8-18(13-17)26-21-15-22(25-16-24-21)27-19-9-5-10-20(14-19)28-23(30)11-6-12-29(2)3;1-30(2)10-4-7-22(31)29-16-6-3-5-15(11-16)27-20-13-21(26-14-25-20)28-17-8-9-19(24)18(23)12-17/h3-13,15-17,19H,14,18H2,1-2H3,(H,35,37)(H2,31,32,33,34);2-14,16H,1,15H2,(H,33,34)(H2,29,30,31,32);2-14,16H,1,15H2,(H,32,33)(H2,28,29,30,31);4-11,13-16H,12H2,1-3H3,(H,28,30)(H2,24,25,26,27);3-9,11-14H,10H2,1-2H3,(H,29,31)(H2,25,26,27,28)/b10-6+;;;11-6+;7-4+
InChIKeyLBURIFSBSITWNT-LQANMGRDSA-N
XLogP26.96
TPSA457.89 Ų
H-Bond Donors15
H-Bond Acceptors33
Rotatable Bonds45
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002336.32
LogP ≤ 526.96
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The IUPAC name of (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide (CID 159305027) is (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The canonical SMILES for (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncn2)c1.C=CC(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)c1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncn2)c1.Cc1cccc(Nc2cc(Nc3cccc(NC(=O)/C=C/CN(C)C)c3)ncn2)c1.
What is the InChIKey of (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
The InChIKey is LBURIFSBSITWNT-LQANMGRDSA-N. The full InChI is InChI=1S/C28H28ClN7O2.C26H21ClFN5O2.C25H21ClN6O2.C23H26N6O.C22H22ClFN6O/c1-36(2)14-6-10-28(37)35-21-9-5-8-20(15-21)33-26-17-27(32-19-31-26)34-22-11-12-25(24(29)16-22)38-18-23-7-3-4-13-30-23;1-2-26(34)33-20-8-4-7-19(12-20)31-24-14-25(30-16-29-24)32-21-9-10-23(22(27)13-21)35-15-17-5-3-6-18(28)11-17;1-2-25(33)32-18-8-5-7-17(12-18)30-23-14-24(29-16-28-23)31-19-9-10-22(21(26)13-19)34-15-20-6-3-4-11-27-20;1-17-7-4-8-18(13-17)26-21-15-22(25-16-24-21)27-19-9-5-10-20(14-19)28-23(30)11-6-12-29(2)3;1-30(2)10-4-7-22(31)29-16-6-3-5-15(11-16)27-20-13-21(26-14-25-20)28-17-8-9-19(24)18(23)12-17/h3-13,15-17,19H,14,18H2,1-2H3,(H,35,37)(H2,31,32,33,34);2-14,16H,1,15H2,(H,33,34)(H2,29,30,31,32);2-14,16H,1,15H2,(H,32,33)(H2,28,29,30,31);4-11,13-16H,12H2,1-3H3,(H,28,30)(H2,24,25,26,27);3-9,11-14H,10H2,1-2H3,(H,29,31)(H2,25,26,27,28)/b10-6+;;;11-6+;7-4+.
What are the key properties of (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide?
(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide has a molecular weight of 2336.32 g/mol, XLogP of 26.96, 45 rotatable bonds, 15 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide is sourced from PubChem (CID 159305027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).