N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one

C106H91BrClFN24O12 — CID 158930504

IUPACN-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one
SMILESC=CC(=O)Cc1ccc(Nc2cc(Nc3cccc(Br)c3)ncn2)cc1.C=CC(=O)N1COc2ccc(Nc3cc(Oc4ccc(Oc5ccccc5)cc4)ncn3)cc21.C=CC(=O)Nc1cccc(Nc2cc(Nc3ccccc3)ncn2)n1.C=CC(=O)Nc1cccc(Nc2cc(Oc3ccc4c(c3)OCCO4)ncn2)n1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Oc3ccc(F)c(Cl)c3)ncn2)c1
InChIInChI=1S/C26H20N4O4.C22H21ClFN5O2.C20H17BrN4O.C20H17N5O4.C18H16N6O/c1-2-26(31)30-17-32-23-13-8-18(14-22(23)30)29-24-15-25(28-16-27-24)34-21-11-9-20(10-12-21)33-19-6-4-3-5-7-19;1-29(2)10-4-7-21(30)28-16-6-3-5-15(11-16)27-20-13-22(26-14-25-20)31-17-8-9-19(24)18(23)12-17;1-2-18(26)10-14-6-8-16(9-7-14)24-19-12-20(23-13-22-19)25-17-5-3-4-15(21)11-17;1-2-19(26)25-17-5-3-4-16(23-17)24-18-11-20(22-12-21-18)29-13-6-7-14-15(10-13)28-9-8-27-14;1-2-18(25)24-15-10-6-9-14(22-15)23-17-11-16(19-12-20-17)21-13-7-4-3-5-8-13/h2-16H,1,17H2,(H,27,28,29);3-9,11-14H,10H2,1-2H3,(H,28,30)(H,25,26,27);2-9,11-13H,1,10H2,(H2,22,23,24,25);2-7,10-12H,1,8-9H2,(H2,21,22,23,24,25,26);2-12H,1H2,(H3,19,20,21,22,23,24,25)/b;7-4+;;;
InChIKeyJIZLKPHEZXLVHJ-VUWAWBNHSA-N
MW2027.40 g/mol
LogP22.35
Rot. Bonds34

About N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one

N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one (PubChem CID 158930504) has the molecular formula C106H91BrClFN24O12 and a molecular weight of 2027.40 g/mol. Its IUPAC name is N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one.

Molecular Properties

Compound NameN-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one
PubChem CID158930504
Molecular FormulaC106H91BrClFN24O12
Molecular Weight2027.40 g/mol
Exact Mass2024.61
IUPAC NameN-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one
SMILESC=CC(=O)Cc1ccc(Nc2cc(Nc3cccc(Br)c3)ncn2)cc1.C=CC(=O)N1COc2ccc(Nc3cc(Oc4ccc(Oc5ccccc5)cc4)ncn3)cc21.C=CC(=O)Nc1cccc(Nc2cc(Nc3ccccc3)ncn2)n1.C=CC(=O)Nc1cccc(Nc2cc(Oc3ccc4c(c3)OCCO4)ncn2)n1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Oc3ccc(F)c(Cl)c3)ncn2)c1
InChIInChI=1S/C26H20N4O4.C22H21ClFN5O2.C20H17BrN4O.C20H17N5O4.C18H16N6O/c1-2-26(31)30-17-32-23-13-8-18(14-22(23)30)29-24-15-25(28-16-27-24)34-21-11-9-20(10-12-21)33-19-6-4-3-5-7-19;1-29(2)10-4-7-21(30)28-16-6-3-5-15(11-16)27-20-13-22(26-14-25-20)31-17-8-9-19(24)18(23)12-17;1-2-18(26)10-14-6-8-16(9-7-14)24-19-12-20(23-13-22-19)25-17-5-3-4-15(21)11-17;1-2-19(26)25-17-5-3-4-16(23-17)24-18-11-20(22-12-21-18)29-13-6-7-14-15(10-13)28-9-8-27-14;1-2-18(25)24-15-10-6-9-14(22-15)23-17-11-16(19-12-20-17)21-13-7-4-3-5-8-13/h2-16H,1,17H2,(H,27,28,29);3-9,11-14H,10H2,1-2H3,(H,28,30)(H,25,26,27);2-9,11-13H,1,10H2,(H2,22,23,24,25);2-7,10-12H,1,8-9H2,(H2,21,22,23,24,25,26);2-12H,1H2,(H3,19,20,21,22,23,24,25)/b;7-4+;;;
InChIKeyJIZLKPHEZXLVHJ-VUWAWBNHSA-N
XLogP22.35
TPSA431.42 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds34
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002027.40
LogP ≤ 522.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one with MolForge

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Related Compounds

N-[3-[(4-anilino-5-methylpyrimidin-2-yl)amino]phenyl]prop-2-enamide;(E)-4-(dimethylamino)-N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]but-2-enamide;N-[3-[[5-fluoro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 161303249
N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]but-2-enamide
CID 66769733
4-[methyl(2-propoxyethyl)amino]-N-[3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 91235672
4-(dimethylamino)-N-[6-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]-2-pyridinyl]pent-2-enamide
CID 123310278
(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
CID 42602134
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 66769530
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(4-phenylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 155535959
(E)-N-[3-[[6-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 42602132
N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[[(E)-4-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]-4-methoxyanilino]-4-oxobut-2-enyl]-methylamino]butyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[3-(morpholine-4-carbonyl)-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide;N'-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[4-[methyl-[(E)-4-[2-morpholin-4-yl-5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]anilino]-4-oxobut-2-enyl]amino]butyl]pentanediamide
CID 159799011
N-[4-(3-chloro-4-fluoroanilino)-7-(oxolan-3-ylmethyl)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 123426498
N-[3-[[4-(3-bromoanilino)-5-chloropyrimidin-2-yl]amino]phenyl]benzamide;(E)-4-(dimethylamino)but-2-enamide
CID 175190082
tert-butyl N-[3-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]phenyl]carbamate
CID 70843625

Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one?
The IUPAC name of N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one (CID 158930504) is N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one.
What is the SMILES notation for N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one?
The canonical SMILES for N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one is C=CC(=O)Cc1ccc(Nc2cc(Nc3cccc(Br)c3)ncn2)cc1.C=CC(=O)N1COc2ccc(Nc3cc(Oc4ccc(Oc5ccccc5)cc4)ncn3)cc21.C=CC(=O)Nc1cccc(Nc2cc(Nc3ccccc3)ncn2)n1.C=CC(=O)Nc1cccc(Nc2cc(Oc3ccc4c(c3)OCCO4)ncn2)n1.CN(C)C/C=C/C(=O)Nc1cccc(Nc2cc(Oc3ccc(F)c(Cl)c3)ncn2)c1.
What is the InChIKey of N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one?
The InChIKey is JIZLKPHEZXLVHJ-VUWAWBNHSA-N. The full InChI is InChI=1S/C26H20N4O4.C22H21ClFN5O2.C20H17BrN4O.C20H17N5O4.C18H16N6O/c1-2-26(31)30-17-32-23-13-8-18(14-22(23)30)29-24-15-25(28-16-27-24)34-21-11-9-20(10-12-21)33-19-6-4-3-5-7-19;1-29(2)10-4-7-21(30)28-16-6-3-5-15(11-16)27-20-13-22(26-14-25-20)31-17-8-9-19(24)18(23)12-17;1-2-18(26)10-14-6-8-16(9-7-14)24-19-12-20(23-13-22-19)25-17-5-3-4-15(21)11-17;1-2-19(26)25-17-5-3-4-16(23-17)24-18-11-20(22-12-21-18)29-13-6-7-14-15(10-13)28-9-8-27-14;1-2-18(25)24-15-10-6-9-14(22-15)23-17-11-16(19-12-20-17)21-13-7-4-3-5-8-13/h2-16H,1,17H2,(H,27,28,29);3-9,11-14H,10H2,1-2H3,(H,28,30)(H,25,26,27);2-9,11-13H,1,10H2,(H2,22,23,24,25);2-7,10-12H,1,8-9H2,(H2,21,22,23,24,25,26);2-12H,1H2,(H3,19,20,21,22,23,24,25)/b;7-4+;;;.
What are the key properties of N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one?
N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one has a molecular weight of 2027.40 g/mol, XLogP of 22.35, 34 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(6-anilinopyrimidin-4-yl)amino]-2-pyridinyl]prop-2-enamide;1-[4-[[6-(3-bromoanilino)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;(E)-N-[3-[[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[6-[[6-(2,3-dihydro-1,4-benzodioxin-6-yloxy)pyrimidin-4-yl]amino]-2-pyridinyl]prop-2-enamide;1-[5-[[6-(4-phenoxyphenoxy)pyrimidin-4-yl]amino]-2H-1,3-benzoxazol-3-yl]prop-2-en-1-one is sourced from PubChem (CID 158930504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).