4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

C120H141ClN30O13S3 — CID 157385202

IUPAC4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(CN4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.Cc1cnc(Nc2ccc(-n3ccnc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3ccnc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCO)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H29N7O2S.C25H29N5O4.C24H27N7O2S.C23H27ClN6O.C23H29N5O4S/c1-18-15-27-24(29-20-10-8-19(9-11-20)16-32-13-12-26-17-32)30-23(18)28-21-6-5-7-22(14-21)35(33,34)31-25(2,3)4;1-17-15-26-25(29-24(17)28-19-6-5-7-21-23(19)34-16-33-21)27-18-8-9-20(22(14-18)31-2)32-13-12-30-10-3-4-11-30;1-17-15-26-23(28-18-8-10-20(11-9-18)31-13-12-25-16-31)29-22(17)27-19-6-5-7-21(14-19)34(32,33)30-24(2,3)4;1-16-14-26-23(29-22(16)27-19-7-8-20(24)21(13-19)31-2)28-18-5-3-17(4-6-18)15-30-11-9-25-10-12-30;1-16-15-24-22(26-17-8-10-19(11-9-17)32-13-12-29)27-21(16)25-18-6-5-7-20(14-18)33(30,31)28-23(2,3)4/h5-15,17,31H,16H2,1-4H3,(H2,27,28,29,30);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,26,27,28,29);5-16,30H,1-4H3,(H2,26,27,28,29);3-8,13-14,25H,9-12,15H2,1-2H3,(H2,26,27,28,29);5-11,14-15,28-29H,12-13H2,1-4H3,(H2,24,25,26,27)
InChIKeyBLIUJZBJIBYDTE-UHFFFAOYSA-N
MW2343.30 g/mol
LogP21.67
Rot. Bonds40

About 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 157385202) has the molecular formula C120H141ClN30O13S3 and a molecular weight of 2343.30 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID157385202
Molecular FormulaC120H141ClN30O13S3
Molecular Weight2343.30 g/mol
Exact Mass2341.01
IUPAC Name4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(Nc2nc(Nc3ccc(CN4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.Cc1cnc(Nc2ccc(-n3ccnc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3ccnc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCO)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C25H29N7O2S.C25H29N5O4.C24H27N7O2S.C23H27ClN6O.C23H29N5O4S/c1-18-15-27-24(29-20-10-8-19(9-11-20)16-32-13-12-26-17-32)30-23(18)28-21-6-5-7-22(14-21)35(33,34)31-25(2,3)4;1-17-15-26-25(29-24(17)28-19-6-5-7-21-23(19)34-16-33-21)27-18-8-9-20(22(14-18)31-2)32-13-12-30-10-3-4-11-30;1-17-15-26-23(28-18-8-10-20(11-9-18)31-13-12-25-16-31)29-22(17)27-19-6-5-7-21(14-19)34(32,33)30-24(2,3)4;1-16-14-26-23(29-22(16)27-19-7-8-20(24)21(13-19)31-2)28-18-5-3-17(4-6-18)15-30-11-9-25-10-12-30;1-16-15-24-22(26-17-8-10-19(11-9-17)32-13-12-29)27-21(16)25-18-6-5-7-20(14-18)33(30,31)28-23(2,3)4/h5-15,17,31H,16H2,1-4H3,(H2,27,28,29,30);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,26,27,28,29);5-16,30H,1-4H3,(H2,26,27,28,29);3-8,13-14,25H,9-12,15H2,1-2H3,(H2,26,27,28,29);5-11,14-15,28-29H,12-13H2,1-4H3,(H2,24,25,26,27)
InChIKeyBLIUJZBJIBYDTE-UHFFFAOYSA-N
XLogP21.67
TPSA517.47 Ų
H-Bond Donors15
H-Bond Acceptors40
Rotatable Bonds40
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002343.30
LogP ≤ 521.67
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1040

Analyze 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-[4-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]phenoxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]ethanol;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-[4-(imidazol-1-ylmethyl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-(4-imidazol-1-ylphenyl)-5-methylpyrimidine-2,4-diamine
CID 157680545
N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 158336463
4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 158934790
CID 159002534
CID 159002534
2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide;methyl 5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-(2-pyrrolidin-1-ylethoxy)benzoate;methyl 5-[[4-(4-chloro-3-methoxyanilino)-5-methylpyrimidin-2-yl]amino]-2-piperazin-1-ylbenzoate
CID 159007512
4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-(4-imidazol-1-ylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylpyrrol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-propoxyphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrrol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 159167288
4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-N-(4-methoxyphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-methoxyphenyl)-2-N-[4-(3-pyrrolidin-1-ylpropylsulfonyl)phenyl]pyrimidine-2,4-diamine;4-[[2-[4-(3-pyrrolidin-1-ylpropylsulfonyl)anilino]pyrimidin-4-yl]amino]phenol
CID 159316957
2-N-(4-benzylphenyl)-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperidin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-2-N-(4-imidazol-1-ylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-methylimidazol-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-[(2-methylpyrrol-1-yl)methyl]phenyl]pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-propoxyphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(pyrrol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 159596385
4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 159991503
N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(2-methylimidazol-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(2-methylimidazol-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyridin-4-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 160548758
2-[[5-[[4-(1,3-benzodioxol-4-ylamino)-5-methylpyrimidin-2-yl]amino]-2-pyridinyl]oxy]ethanol;4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 161695457
4-N-(1,3-benzodioxol-5-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-4-N,5-dimethyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-[[4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-[[4-(4-hydroxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-[[4-(3-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-[[4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide;4-N-(4-methoxyphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 161905424

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine (CID 157385202) is 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(CN4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.Cc1cnc(Nc2ccc(-n3ccnc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3ccnc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCO)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is BLIUJZBJIBYDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S.C25H29N5O4.C24H27N7O2S.C23H27ClN6O.C23H29N5O4S/c1-18-15-27-24(29-20-10-8-19(9-11-20)16-32-13-12-26-17-32)30-23(18)28-21-6-5-7-22(14-21)35(33,34)31-25(2,3)4;1-17-15-26-25(29-24(17)28-19-6-5-7-21-23(19)34-16-33-21)27-18-8-9-20(22(14-18)31-2)32-13-12-30-10-3-4-11-30;1-17-15-26-23(28-18-8-10-20(11-9-18)31-13-12-25-16-31)29-22(17)27-19-6-5-7-21(14-19)34(32,33)30-24(2,3)4;1-16-14-26-23(29-22(16)27-19-7-8-20(24)21(13-19)31-2)28-18-5-3-17(4-6-18)15-30-11-9-25-10-12-30;1-16-15-24-22(26-17-8-10-19(11-9-17)32-13-12-29)27-21(16)25-18-6-5-7-20(14-18)33(30,31)28-23(2,3)4/h5-15,17,31H,16H2,1-4H3,(H2,27,28,29,30);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,26,27,28,29);5-16,30H,1-4H3,(H2,26,27,28,29);3-8,13-14,25H,9-12,15H2,1-2H3,(H2,26,27,28,29);5-11,14-15,28-29H,12-13H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine?
4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2343.30 g/mol, XLogP of 21.67, 40 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-4-yl)-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-methylpyrimidine-2,4-diamine;N-tert-butyl-3-[[2-[4-(2-hydroxyethoxy)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[2-[4-(imidazol-1-ylmethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157385202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).