2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C207H248Cl7N57O23 — CID 158124427

IUPAC2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCC(N2CCN(C)CC2)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCC(N2CCOCC2)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(C(C)=O)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(C(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(C2CCCCC2)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(CC)CC1
InChIInChI=1S/C32H40ClN9O3.C32H39ClN8O3.C31H37ClN8O4.C29H35ClN8O3.C28H31ClN8O4.C28H33ClN8O3.C27H33ClN8O3/c1-4-29(44)36-27-18-26(21(20-43)17-28(27)42-11-9-22(10-12-42)41-15-13-40(3)14-16-41)38-32-35-19-24(33)30(39-32)37-25-8-6-5-7-23(25)31(45)34-2;1-3-29(43)36-27-18-26(21(20-42)17-28(27)41-15-13-40(14-16-41)22-9-5-4-6-10-22)38-32-35-19-24(33)30(39-32)37-25-12-8-7-11-23(25)31(44)34-2;1-3-28(42)35-26-17-25(20(19-41)16-27(26)40-10-8-21(9-11-40)39-12-14-44-15-13-39)37-31-34-18-23(32)29(38-31)36-24-7-5-4-6-22(24)30(43)33-2;1-5-26(40)33-24-15-23(19(17-39)14-25(24)38-12-10-37(11-13-38)18(2)3)35-29-32-16-21(30)27(36-29)34-22-9-7-6-8-20(22)28(41)31-4;1-4-25(40)32-23-14-22(18(16-38)13-24(23)37-11-9-36(10-12-37)17(2)39)34-28-31-15-20(29)26(35-28)33-21-8-6-5-7-19(21)27(41)30-3;1-4-25(39)32-23-15-22(18(17-38)14-24(23)37-12-10-36(5-2)11-13-37)34-28-31-16-20(29)26(35-28)33-21-9-7-6-8-19(21)27(40)30-3;1-6-24(38)31-22-14-21(17(16-37)13-23(22)36(5)12-11-35(3)4)33-27-30-15-19(28)25(34-27)32-20-10-8-7-9-18(20)26(39)29-2/h4-8,17-19,22,43H,1,9-16,20H2,2-3H3,(H,34,45)(H,36,44)(H2,35,37,38,39);3,7-8,11-12,17-19,22,42H,1,4-6,9-10,13-16,20H2,2H3,(H,34,44)(H,36,43)(H2,35,37,38,39);3-7,16-18,21,41H,1,8-15,19H2,2H3,(H,33,43)(H,35,42)(H2,34,36,37,38);5-9,14-16,18,39H,1,10-13,17H2,2-4H3,(H,31,41)(H,33,40)(H2,32,34,35,36);4-8,13-15,38H,1,9-12,16H2,2-3H3,(H,30,41)(H,32,40)(H2,31,33,34,35);4,6-9,14-16,38H,1,5,10-13,17H2,2-3H3,(H,30,40)(H,32,39)(H2,31,33,34,35);6-10,13-15,37H,1,11-12,16H2,2-5H3,(H,29,39)(H,31,38)(H2,30,32,33,34)
InChIKeyFRZHUKQAQKGPFD-UHFFFAOYSA-N
MW4150.81 g/mol
LogP27.47
Rot. Bonds71

About 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 158124427) has the molecular formula C207H248Cl7N57O23 and a molecular weight of 4150.81 g/mol. Its IUPAC name is 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID158124427
Molecular FormulaC207H248Cl7N57O23
Molecular Weight4150.81 g/mol
Exact Mass4144.78
IUPAC Name2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCC(N2CCN(C)CC2)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCC(N2CCOCC2)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(C(C)=O)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(C(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(C2CCCCC2)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(CC)CC1
InChIInChI=1S/C32H40ClN9O3.C32H39ClN8O3.C31H37ClN8O4.C29H35ClN8O3.C28H31ClN8O4.C28H33ClN8O3.C27H33ClN8O3/c1-4-29(44)36-27-18-26(21(20-43)17-28(27)42-11-9-22(10-12-42)41-15-13-40(3)14-16-41)38-32-35-19-24(33)30(39-32)37-25-8-6-5-7-23(25)31(45)34-2;1-3-29(43)36-27-18-26(21(20-42)17-28(27)41-15-13-40(14-16-41)22-9-5-4-6-10-22)38-32-35-19-24(33)30(39-32)37-25-12-8-7-11-23(25)31(44)34-2;1-3-28(42)35-26-17-25(20(19-41)16-27(26)40-10-8-21(9-11-40)39-12-14-44-15-13-39)37-31-34-18-23(32)29(38-31)36-24-7-5-4-6-22(24)30(43)33-2;1-5-26(40)33-24-15-23(19(17-39)14-25(24)38-12-10-37(11-13-38)18(2)3)35-29-32-16-21(30)27(36-29)34-22-9-7-6-8-20(22)28(41)31-4;1-4-25(40)32-23-14-22(18(16-38)13-24(23)37-11-9-36(10-12-37)17(2)39)34-28-31-15-20(29)26(35-28)33-21-8-6-5-7-19(21)27(41)30-3;1-4-25(39)32-23-15-22(18(17-38)14-24(23)37-12-10-36(5-2)11-13-37)34-28-31-16-20(29)26(35-28)33-21-9-7-6-8-19(21)27(40)30-3;1-6-24(38)31-22-14-21(17(16-37)13-23(22)36(5)12-11-35(3)4)33-27-30-15-19(28)25(34-27)32-20-10-8-7-9-18(20)26(39)29-2/h4-8,17-19,22,43H,1,9-16,20H2,2-3H3,(H,34,45)(H,36,44)(H2,35,37,38,39);3,7-8,11-12,17-19,22,42H,1,4-6,9-10,13-16,20H2,2H3,(H,34,44)(H,36,43)(H2,35,37,38,39);3-7,16-18,21,41H,1,8-15,19H2,2H3,(H,33,43)(H,35,42)(H2,34,36,37,38);5-9,14-16,18,39H,1,10-13,17H2,2-4H3,(H,31,41)(H,33,40)(H2,32,34,35,36);4-8,13-15,38H,1,9-12,16H2,2-3H3,(H,30,41)(H,32,40)(H2,31,33,34,35);4,6-9,14-16,38H,1,5,10-13,17H2,2-3H3,(H,30,40)(H,32,39)(H2,31,33,34,35);6-10,13-15,37H,1,11-12,16H2,2-5H3,(H,29,39)(H,31,38)(H2,30,32,33,34)
InChIKeyFRZHUKQAQKGPFD-UHFFFAOYSA-N
XLogP27.47
TPSA972.79 Ų
H-Bond Donors35
H-Bond Acceptors65
Rotatable Bonds71
Heavy Atoms294
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004150.81
LogP ≤ 527.47
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1065

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Related Compounds

2-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 129281932
N-[5-[[5-chloro-4-[2-[2-(dimethylamino)-2-oxoacetyl]anilino]pyrimidin-2-yl]amino]-4-methoxy-2-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 87055351
N-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 129281617
N-[5-[[5-chloro-4-[3-ethyl-2-(ethylsulfinylamino)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 171778903
N-[5-[[5-chloro-4-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 167455006
N-[5-[[5-chloro-4-[2-(1,1-dihydroxythiazinan-2-yl)anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 174239902
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557
N-[5-[[5-chloro-4-(2-pyrazol-1-ylanilino)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 165117089
2-[[5-chloro-2-[(3-methoxy-7-morpholin-4-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25159006
N-[5-[[5-chloro-4-[2-[cyclopropyl(methyl)sulfamoyl]anilino]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 171344283
2-[[5-chloro-2-[(3-ethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 25158228
N-[5-[[5-chloro-4-[(1-methylsulfonyl-2,3-dihydroindol-7-yl)amino]pyrimidin-2-yl]amino]-4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]prop-2-enamide
CID 167454990

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 158124427) is 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N(C)CCN(C)C.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCC(N2CCN(C)CC2)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCC(N2CCOCC2)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(C(C)=O)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(C(C)C)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(C2CCCCC2)CC1.C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)c(CO)cc1N1CCN(CC)CC1.
What is the InChIKey of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is FRZHUKQAQKGPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClN9O3.C32H39ClN8O3.C31H37ClN8O4.C29H35ClN8O3.C28H31ClN8O4.C28H33ClN8O3.C27H33ClN8O3/c1-4-29(44)36-27-18-26(21(20-43)17-28(27)42-11-9-22(10-12-42)41-15-13-40(3)14-16-41)38-32-35-19-24(33)30(39-32)37-25-8-6-5-7-23(25)31(45)34-2;1-3-29(43)36-27-18-26(21(20-42)17-28(27)41-15-13-40(14-16-41)22-9-5-4-6-10-22)38-32-35-19-24(33)30(39-32)37-25-12-8-7-11-23(25)31(44)34-2;1-3-28(42)35-26-17-25(20(19-41)16-27(26)40-10-8-21(9-11-40)39-12-14-44-15-13-39)37-31-34-18-23(32)29(38-31)36-24-7-5-4-6-22(24)30(43)33-2;1-5-26(40)33-24-15-23(19(17-39)14-25(24)38-12-10-37(11-13-38)18(2)3)35-29-32-16-21(30)27(36-29)34-22-9-7-6-8-20(22)28(41)31-4;1-4-25(40)32-23-14-22(18(16-38)13-24(23)37-11-9-36(10-12-37)17(2)39)34-28-31-15-20(29)26(35-28)33-21-8-6-5-7-19(21)27(41)30-3;1-4-25(39)32-23-15-22(18(17-38)14-24(23)37-12-10-36(5-2)11-13-37)34-28-31-16-20(29)26(35-28)33-21-9-7-6-8-19(21)27(40)30-3;1-6-24(38)31-22-14-21(17(16-37)13-23(22)36(5)12-11-35(3)4)33-27-30-15-19(28)25(34-27)32-20-10-8-7-9-18(20)26(39)29-2/h4-8,17-19,22,43H,1,9-16,20H2,2-3H3,(H,34,45)(H,36,44)(H2,35,37,38,39);3,7-8,11-12,17-19,22,42H,1,4-6,9-10,13-16,20H2,2H3,(H,34,44)(H,36,43)(H2,35,37,38,39);3-7,16-18,21,41H,1,8-15,19H2,2H3,(H,33,43)(H,35,42)(H2,34,36,37,38);5-9,14-16,18,39H,1,10-13,17H2,2-4H3,(H,31,41)(H,33,40)(H2,32,34,35,36);4-8,13-15,38H,1,9-12,16H2,2-3H3,(H,30,41)(H,32,40)(H2,31,33,34,35);4,6-9,14-16,38H,1,5,10-13,17H2,2-3H3,(H,30,40)(H,32,39)(H2,31,33,34,35);6-10,13-15,37H,1,11-12,16H2,2-5H3,(H,29,39)(H,31,38)(H2,30,32,33,34).
What are the key properties of 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 4150.81 g/mol, XLogP of 27.47, 71 rotatable bonds, 35 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(4-acetylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-cyclohexylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[4-(4-ethylpiperazin-1-yl)-2-(hydroxymethyl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-(hydroxymethyl)-4-(4-propan-2-ylpiperazin-1-yl)-5-(prop-2-enoylamino)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 158124427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).