1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one

C113H116Cl2F2N24O10 — CID 159187547

IUPAC1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
SMILESC=CC(=O)Cc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C)ccc(C)c1F.C=CC(=O)Cc1cc(C)c(F)cc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(=O)[nH]cc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2Cl)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2nc(OC)ccc2Cl)ncc1C
InChIInChI=1S/C24H25FN4O2.C23H24FN5O2.2C22H22ClN5O2.C22H23N5O2/c1-6-18(30)10-17-9-15(3)20(25)12-22(17)27-23-16(4)13-26-24(29-23)28-21-11-19(31-5)8-7-14(21)2;1-6-16(30)9-17-18(8-7-13(2)21(17)24)27-22-15(4)12-26-23(29-22)28-19-10-20(31-5)25-11-14(19)3;1-5-16(29)11-15-10-13(2)6-8-18(15)25-20-14(3)12-24-22(27-20)28-21-17(23)7-9-19(26-21)30-4;1-5-16(29)9-15-8-13(2)6-7-18(15)26-21-14(3)11-25-22(28-21)27-19-10-17(30-4)12-24-20(19)23;1-5-17(28)9-16-8-13(2)6-7-18(16)25-21-15(4)12-24-22(27-21)26-19-10-20(29)23-11-14(19)3/h6-9,11-13H,1,10H2,2-5H3,(H2,26,27,28,29);6-8,10-12H,1,9H2,2-5H3,(H2,25,26,27,28,29);5-10,12H,1,11H2,2-4H3,(H2,24,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H2,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H3,23,24,25,26,27,29)
InChIKeyKNRIRBABRTUZRW-UHFFFAOYSA-N
MW2079.23 g/mol
LogP23.81
Rot. Bonds39

About 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one

1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one (PubChem CID 159187547) has the molecular formula C113H116Cl2F2N24O10 and a molecular weight of 2079.23 g/mol. Its IUPAC name is 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one.

Molecular Properties

Compound Name1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
PubChem CID159187547
Molecular FormulaC113H116Cl2F2N24O10
Molecular Weight2079.23 g/mol
Exact Mass2076.87
IUPAC Name1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one
SMILESC=CC(=O)Cc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C)ccc(C)c1F.C=CC(=O)Cc1cc(C)c(F)cc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(=O)[nH]cc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2Cl)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2nc(OC)ccc2Cl)ncc1C
InChIInChI=1S/C24H25FN4O2.C23H24FN5O2.2C22H22ClN5O2.C22H23N5O2/c1-6-18(30)10-17-9-15(3)20(25)12-22(17)27-23-16(4)13-26-24(29-23)28-21-11-19(31-5)8-7-14(21)2;1-6-16(30)9-17-18(8-7-13(2)21(17)24)27-22-15(4)12-26-23(29-22)28-19-10-20(31-5)25-11-14(19)3;1-5-16(29)11-15-10-13(2)6-8-18(15)25-20-14(3)12-24-22(27-20)28-21-17(23)7-9-19(26-21)30-4;1-5-16(29)9-15-8-13(2)6-7-18(15)26-21-14(3)11-25-22(28-21)27-19-10-17(30-4)12-24-20(19)23;1-5-17(28)9-16-8-13(2)6-7-18(16)25-21-15(4)12-24-22(27-21)26-19-10-20(29)23-11-14(19)3/h6-9,11-13H,1,10H2,2-5H3,(H2,26,27,28,29);6-8,10-12H,1,9H2,2-5H3,(H2,25,26,27,28,29);5-10,12H,1,11H2,2-4H3,(H2,24,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H2,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H3,23,24,25,26,27,29)
InChIKeyKNRIRBABRTUZRW-UHFFFAOYSA-N
XLogP23.81
TPSA443.00 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds39
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002079.23
LogP ≤ 523.81
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one with MolForge

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Related Compounds

N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-ethynylbenzamide;N-(3-chloro-5-pyrimidin-5-yloxyphenyl)-3-methylbenzamide;3-(1,1-difluoroethyl)-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;3-ethynyl-5-fluoro-N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)benzamide;N-(3-fluoro-5-pyrimidin-5-yloxyphenyl)pyridine-2-carboxamide
CID 123486701
1-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-3-methylbut-2-en-1-one;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-[2-(dimethylamino)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one;N-[[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methyl]prop-2-enamide;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157090923
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)
CID 157099959
1-[2-[[2-[[2-(4-Acetylpiperazin-1-yl)-6-methoxy-4-pyridinyl]amino]-5-chloropyrimidin-4-yl]amino]-5-methoxyphenyl]but-3-en-2-one;1-[5-fluoro-2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[[2-methoxy-6-(4-methylpiperazin-1-yl)-4-pyridinyl]amino]-5-methylpyrimidin-4-yl]amino]phenyl]but-3-en-2-one;1-[2-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-(trifluoromethyl)phenyl]but-3-en-2-one;1-[2-[[5-methyl-2-[[2-(methylamino)-4-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 157121267
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-5-fluoro-N-methylbenzamide;bis(5-fluoro-2-[[2-(3-methoxyanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide);3-methoxyaniline
CID 157404851
N-[3-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;(E)-1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-2-en-1-one;N-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 157498382
N-[3-[[2-[(1-acetylpiperidin-3-yl)amino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]prop-2-enamide;N-[3-[[5-fluoro-2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[4-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]but-3-en-2-one
CID 157679601
N-[2-chloro-5-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;1-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;5-[3-[[2-(3-methoxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]pent-1-en-3-one
CID 157733391
4-N-(1-adamantyl)-2-N-(4-dimethylphosphorylphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;5-chloro-4-N-(5-dimethylphosphoryl-3-methoxypyrazin-2-yl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine;1-[3-[[2-(4-dimethylphosphorylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]ethanone
CID 158061028
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;methane;2-methoxy-4-(4-methylpiperazin-1-yl)aniline;bis(2-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide)
CID 158195083
2-anilino-N-cyclopropyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;N-[[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;N-[[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]methyl]-N-methylprop-2-enamide;2-anilino-N-phenyl-4-[3-(prop-2-enoylamino)anilino]pyrimidine-5-carboxamide;1-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-3-methylbut-2-en-1-one;N-[3-[[2-[(6-methoxy-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 158459616
3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 158876007

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
The IUPAC name of 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one (CID 159187547) is 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one.
What is the SMILES notation for 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
The canonical SMILES for 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one is C=CC(=O)Cc1c(Nc2nc(Nc3cc(OC)ncc3C)ncc2C)ccc(C)c1F.C=CC(=O)Cc1cc(C)c(F)cc1Nc1nc(Nc2cc(OC)ccc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(=O)[nH]cc2C)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2cc(OC)cnc2Cl)ncc1C.C=CC(=O)Cc1cc(C)ccc1Nc1nc(Nc2nc(OC)ccc2Cl)ncc1C.
What is the InChIKey of 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
The InChIKey is KNRIRBABRTUZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2.C23H24FN5O2.2C22H22ClN5O2.C22H23N5O2/c1-6-18(30)10-17-9-15(3)20(25)12-22(17)27-23-16(4)13-26-24(29-23)28-21-11-19(31-5)8-7-14(21)2;1-6-16(30)9-17-18(8-7-13(2)21(17)24)27-22-15(4)12-26-23(29-22)28-19-10-20(31-5)25-11-14(19)3;1-5-16(29)11-15-10-13(2)6-8-18(15)25-20-14(3)12-24-22(27-20)28-21-17(23)7-9-19(26-21)30-4;1-5-16(29)9-15-8-13(2)6-7-18(15)26-21-14(3)11-25-22(28-21)27-19-10-17(30-4)12-24-20(19)23;1-5-17(28)9-16-8-13(2)6-7-18(16)25-21-15(4)12-24-22(27-21)26-19-10-20(29)23-11-14(19)3/h6-9,11-13H,1,10H2,2-5H3,(H2,26,27,28,29);6-8,10-12H,1,9H2,2-5H3,(H2,25,26,27,28,29);5-10,12H,1,11H2,2-4H3,(H2,24,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H2,25,26,27,28);5-8,10-12H,1,9H2,2-4H3,(H3,23,24,25,26,27,29).
What are the key properties of 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one?
1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one has a molecular weight of 2079.23 g/mol, XLogP of 23.81, 39 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-[(2-chloro-5-methoxy-3-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-[[2-[(3-chloro-6-methoxy-2-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[4-fluoro-2-[[2-(5-methoxy-2-methylanilino)-5-methylpyrimidin-4-yl]amino]-5-methylphenyl]but-3-en-2-one;1-[2-fluoro-6-[[2-[(2-methoxy-5-methyl-4-pyridinyl)amino]-5-methylpyrimidin-4-yl]amino]-3-methylphenyl]but-3-en-2-one;5-methyl-4-[[5-methyl-4-[4-methyl-2-(2-oxobut-3-enyl)anilino]pyrimidin-2-yl]amino]-1H-pyridin-2-one is sourced from PubChem (CID 159187547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).