2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine

C141H206N34O8S3 — CID 157347048

IUPAC2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCCS(=O)(=O)c1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCN(CCO)CC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(N2CCCCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2C(C)CCC2C)c1
InChIInChI=1S/C22H33N5O.C21H31N5O2S.C20H29N5O2S.C20H29N5O.2C20H29N5.C18H26N4O2S/c1-16-15-23-21(26-22(2,3)4)25-20(16)24-19-7-5-6-18(14-19)17-8-10-27(11-9-17)12-13-28;1-14-13-22-20(25-21(4,5)6)24-19(14)23-17-8-7-9-18(12-17)29(27,28)26-15(2)10-11-16(26)3;1-14-13-22-19(25-20(2,3)4)24-18(14)23-15-6-5-7-17(12-15)28(26,27)16-8-10-21-11-9-16;1-13-12-21-18(25-20(5,6)7)23-16(13)22-15-10-8-9-14(11-15)17(26)24-19(2,3)4;1-14-13-22-19(25-20(2,3)4)24-18(14)23-17-7-5-6-16(12-17)15-8-10-21-11-9-15;1-15-14-21-19(24-20(2,3)4)23-18(15)22-16-9-8-10-17(13-16)25-11-6-5-7-12-25;1-6-10-25(23,24)15-9-7-8-14(11-15)20-16-13(2)12-19-17(21-16)22-18(3,4)5/h5-7,14-15,17,28H,8-13H2,1-4H3,(H2,23,24,25,26);7-9,12-13,15-16H,10-11H2,1-6H3,(H2,22,23,24,25);5-7,12-13,16,21H,8-11H2,1-4H3,(H2,22,23,24,25);8-12H,1-7H3,(H,24,26)(H2,21,22,23,25);5-7,12-13,15,21H,8-11H2,1-4H3,(H2,22,23,24,25);8-10,13-14H,5-7,11-12H2,1-4H3,(H2,21,22,23,24);7-9,11-12H,6,10H2,1-5H3,(H2,19,20,21,22)
InChIKeyBHCAPXVCNJBWAN-UHFFFAOYSA-N
MW2601.63 g/mol
LogP28.60
Rot. Bonds34

About 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine

2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 157347048) has the molecular formula C141H206N34O8S3 and a molecular weight of 2601.63 g/mol. Its IUPAC name is 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID157347048
Molecular FormulaC141H206N34O8S3
Molecular Weight2601.63 g/mol
Exact Mass2599.59
IUPAC Name2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCCS(=O)(=O)c1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCN(CCO)CC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(N2CCCCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2C(C)CCC2C)c1
InChIInChI=1S/C22H33N5O.C21H31N5O2S.C20H29N5O2S.C20H29N5O.2C20H29N5.C18H26N4O2S/c1-16-15-23-21(26-22(2,3)4)25-20(16)24-19-7-5-6-18(14-19)17-8-10-27(11-9-17)12-13-28;1-14-13-22-20(25-21(4,5)6)24-19(14)23-17-8-7-9-18(12-17)29(27,28)26-15(2)10-11-16(26)3;1-14-13-22-19(25-20(2,3)4)24-18(14)23-15-6-5-7-17(12-15)28(26,27)16-8-10-21-11-9-16;1-13-12-21-18(25-20(5,6)7)23-16(13)22-15-10-8-9-14(11-15)17(26)24-19(2,3)4;1-14-13-22-19(25-20(2,3)4)24-18(14)23-17-7-5-6-16(12-17)15-8-10-21-11-9-15;1-15-14-21-19(24-20(2,3)4)23-18(15)22-16-9-8-10-17(13-16)25-11-6-5-7-12-25;1-6-10-25(23,24)15-9-7-8-14(11-15)20-16-13(2)12-19-17(21-16)22-18(3,4)5/h5-7,14-15,17,28H,8-13H2,1-4H3,(H2,23,24,25,26);7-9,12-13,15-16H,10-11H2,1-6H3,(H2,22,23,24,25);5-7,12-13,16,21H,8-11H2,1-4H3,(H2,22,23,24,25);8-12H,1-7H3,(H,24,26)(H2,21,22,23,25);5-7,12-13,15,21H,8-11H2,1-4H3,(H2,22,23,24,25);8-10,13-14H,5-7,11-12H2,1-4H3,(H2,21,22,23,24);7-9,11-12H,6,10H2,1-5H3,(H2,19,20,21,22)
InChIKeyBHCAPXVCNJBWAN-UHFFFAOYSA-N
XLogP28.60
TPSA534.41 Ų
H-Bond Donors18
H-Bond Acceptors40
Rotatable Bonds34
Heavy Atoms186
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002601.63
LogP ≤ 528.60
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1040

Analyze 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-3,3-dimethylbutan-1-one;1-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbutan-1-one;2-N-tert-butyl-4-N-[3-(cyclopentylmethylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 157081312
1-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-3-methylbutan-1-one;2-N-tert-butyl-4-N-[3-(cyclopentylmethylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 157379703
2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine
CID 157594318
1-[7-[(2-anilino-5-methylpyrimidin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;(E)-N-[3-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]-4-(dimethylamino)but-2-enamide;N-[4-[(2-anilino-5-methylpyrimidin-4-yl)amino]phenyl]prop-2-enamide;3-[[5-methyl-4-[3-(3-methylbut-2-enoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide;3-[[5-methyl-4-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 157608267
2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(piperidin-4-ylmethylsulfonyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-pyrrol-1-ylphenyl)pyrimidine-2,4-diamine;methane
CID 157685287
N-cyclohexyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N,N-diethyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 157824413
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-4-N-[3-(cyclopentylmethylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(2-methylpropylsulfinyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 157878958
3-cyclohexyl-N-methylaniline;N-ethyl-N-methyl-3-(methylamino)benzenesulfonamide;2-[N-ethylsulfonyl-3-(methylamino)anilino]-N,N-dimethylacetamide;3-(1H-imidazol-5-yl)-N-methylaniline;1-[3-(methylamino)phenyl]imidazolidin-2-one;2-[3-(methylamino)phenyl]sulfonylethanol;N-methyl-3-(methylamino)benzamide;1-methyl-3-[3-(methylamino)phenyl]imidazolidin-2-one;N-methyl-3-(2-methylpyrimidin-4-yl)aniline;N-methyl-3-piperidin-1-ylsulfonylaniline
CID 158178486
2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158221585
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;2-N-tert-butyl-5-methyl-4-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-morpholin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158658843
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(3-pyrrolidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 158869262
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclohexylbenzenesulfonamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclopentylbenzenesulfonamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide;[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone;2-N-tert-butyl-5-methyl-4-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
CID 159041401

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine (CID 157347048) is 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine is CCCS(=O)(=O)c1cccc(Nc2nc(NC(C)(C)C)ncc2C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCN(CCO)CC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(C2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(N2CCCCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(S(=O)(=O)N2C(C)CCC2C)c1.
What is the InChIKey of 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is BHCAPXVCNJBWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.C21H31N5O2S.C20H29N5O2S.C20H29N5O.2C20H29N5.C18H26N4O2S/c1-16-15-23-21(26-22(2,3)4)25-20(16)24-19-7-5-6-18(14-19)17-8-10-27(11-9-17)12-13-28;1-14-13-22-20(25-21(4,5)6)24-19(14)23-17-8-7-9-18(12-17)29(27,28)26-15(2)10-11-16(26)3;1-14-13-22-19(25-20(2,3)4)24-18(14)23-15-6-5-7-17(12-15)28(26,27)16-8-10-21-11-9-16;1-13-12-21-18(25-20(5,6)7)23-16(13)22-15-10-8-9-14(11-15)17(26)24-19(2,3)4;1-14-13-22-19(25-20(2,3)4)24-18(14)23-17-7-5-6-16(12-17)15-8-10-21-11-9-15;1-15-14-21-19(24-20(2,3)4)23-18(15)22-16-9-8-10-17(13-16)25-11-6-5-7-12-25;1-6-10-25(23,24)15-9-7-8-14(11-15)20-16-13(2)12-19-17(21-16)22-18(3,4)5/h5-7,14-15,17,28H,8-13H2,1-4H3,(H2,23,24,25,26);7-9,12-13,15-16H,10-11H2,1-6H3,(H2,22,23,24,25);5-7,12-13,16,21H,8-11H2,1-4H3,(H2,22,23,24,25);8-12H,1-7H3,(H,24,26)(H2,21,22,23,25);5-7,12-13,15,21H,8-11H2,1-4H3,(H2,22,23,24,25);8-10,13-14H,5-7,11-12H2,1-4H3,(H2,21,22,23,24);7-9,11-12H,6,10H2,1-5H3,(H2,19,20,21,22).
What are the key properties of 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine?
2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2601.63 g/mol, XLogP of 28.60, 34 rotatable bonds, 18 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]phenyl]piperidin-1-yl]ethanol;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzamide;2-N-tert-butyl-4-N-[3-(2,5-dimethylpyrrolidin-1-yl)sulfonylphenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-propylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157347048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).