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

C180H211ClN36O16S5 — CID 159167288

IUPAC4-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
SMILESCCCOc1ccc(Nc2ncc(C)c(Nc3cccc(S(=O)(=O)CC(C)(C)C)c3)n2)cc1.COc1cc(Nc2nc(Nc3ccc(CN4CCCCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.Cc1cnc(Nc2ccc(-n3ccnc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3ccnc3C)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccc3C)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C28H33N5O2S.C27H31N5O2S.C26H30N6O2S.C25H28N6O2S.C25H29N5O4.C25H32N4O3S.C24H28ClN5O/c1-20-17-29-27(31-23-13-11-22(12-14-23)18-33-15-7-8-21(33)2)32-26(20)30-24-9-6-10-25(16-24)36(34,35)19-28(3,4)5;1-20-17-28-26(30-22-12-10-21(11-13-22)18-32-14-5-6-15-32)31-25(20)29-23-8-7-9-24(16-23)35(33,34)19-27(2,3)4;1-18-16-28-25(30-20-9-11-22(12-10-20)32-14-13-27-19(32)2)31-24(18)29-21-7-6-8-23(15-21)35(33,34)17-26(3,4)5;1-18-15-27-24(29-19-8-10-21(11-9-19)31-13-12-26-17-31)30-23(18)28-20-6-5-7-22(14-20)34(32,33)16-25(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;1-6-14-32-21-12-10-19(11-13-21)28-24-26-16-18(2)23(29-24)27-20-8-7-9-22(15-20)33(30,31)17-25(3,4)5;1-17-15-26-24(29-23(17)27-20-10-11-21(25)22(14-20)31-2)28-19-8-6-18(7-9-19)16-30-12-4-3-5-13-30/h6-17H,18-19H2,1-5H3,(H2,29,30,31,32);5-17H,18-19H2,1-4H3,(H2,28,29,30,31);6-16H,17H2,1-5H3,(H2,28,29,30,31);5-15,17H,16H2,1-4H3,(H2,27,28,29,30);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,26,27,28,29);7-13,15-16H,6,14,17H2,1-5H3,(H2,26,27,28,29);6-11,14-15H,3-5,12-13,16H2,1-2H3,(H2,26,27,28,29)
InChIKeyKLFRKNCXYOQRLU-UHFFFAOYSA-N
MW3330.69 g/mol
LogP39.34
Rot. Bonds55

About 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

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 (PubChem CID 159167288) has the molecular formula C180H211ClN36O16S5 and a molecular weight of 3330.69 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;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.

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;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
PubChem CID159167288
Molecular FormulaC180H211ClN36O16S5
Molecular Weight3330.69 g/mol
Exact Mass3327.51
IUPAC Name4-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
SMILESCCCOc1ccc(Nc2ncc(C)c(Nc3cccc(S(=O)(=O)CC(C)(C)C)c3)n2)cc1.COc1cc(Nc2nc(Nc3ccc(CN4CCCCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.Cc1cnc(Nc2ccc(-n3ccnc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3ccnc3C)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccc3C)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1
InChIInChI=1S/C28H33N5O2S.C27H31N5O2S.C26H30N6O2S.C25H28N6O2S.C25H29N5O4.C25H32N4O3S.C24H28ClN5O/c1-20-17-29-27(31-23-13-11-22(12-14-23)18-33-15-7-8-21(33)2)32-26(20)30-24-9-6-10-25(16-24)36(34,35)19-28(3,4)5;1-20-17-28-26(30-22-12-10-21(11-13-22)18-32-14-5-6-15-32)31-25(20)29-23-8-7-9-24(16-23)35(33,34)19-27(2,3)4;1-18-16-28-25(30-20-9-11-22(12-10-20)32-14-13-27-19(32)2)31-24(18)29-21-7-6-8-23(15-21)35(33,34)17-26(3,4)5;1-18-15-27-24(29-19-8-10-21(11-9-19)31-13-12-26-17-31)30-23(18)28-20-6-5-7-22(14-20)34(32,33)16-25(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;1-6-14-32-21-12-10-19(11-13-21)28-24-26-16-18(2)23(29-24)27-20-8-7-9-22(15-20)33(30,31)17-25(3,4)5;1-17-15-26-24(29-23(17)27-20-10-11-21(25)22(14-20)31-2)28-19-8-6-18(7-9-19)16-30-12-4-3-5-13-30/h6-17H,18-19H2,1-5H3,(H2,29,30,31,32);5-17H,18-19H2,1-4H3,(H2,28,29,30,31);6-16H,17H2,1-5H3,(H2,28,29,30,31);5-15,17H,16H2,1-4H3,(H2,27,28,29,30);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,26,27,28,29);7-13,15-16H,6,14,17H2,1-5H3,(H2,26,27,28,29);6-11,14-15H,3-5,12-13,16H2,1-2H3,(H2,26,27,28,29)
InChIKeyKLFRKNCXYOQRLU-UHFFFAOYSA-N
XLogP39.34
TPSA626.94 Ų
H-Bond Donors14
H-Bond Acceptors52
Rotatable Bonds55
Heavy Atoms238
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003330.69
LogP ≤ 539.34
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1052

Analyze 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 with MolForge

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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;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?
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;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) is 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.
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;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?
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;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 is CCCOc1ccc(Nc2ncc(C)c(Nc3cccc(S(=O)(=O)CC(C)(C)C)c3)n2)cc1.COc1cc(Nc2nc(Nc3ccc(CN4CCCCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2ncc(C)c(Nc3cccc4c3OCO4)n2)ccc1OCCN1CCCC1.Cc1cnc(Nc2ccc(-n3ccnc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(-n3ccnc3C)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(Cn3cccc3C)cc2)nc1Nc1cccc(S(=O)(=O)CC(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;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?
The InChIKey is KLFRKNCXYOQRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S.C27H31N5O2S.C26H30N6O2S.C25H28N6O2S.C25H29N5O4.C25H32N4O3S.C24H28ClN5O/c1-20-17-29-27(31-23-13-11-22(12-14-23)18-33-15-7-8-21(33)2)32-26(20)30-24-9-6-10-25(16-24)36(34,35)19-28(3,4)5;1-20-17-28-26(30-22-12-10-21(11-13-22)18-32-14-5-6-15-32)31-25(20)29-23-8-7-9-24(16-23)35(33,34)19-27(2,3)4;1-18-16-28-25(30-20-9-11-22(12-10-20)32-14-13-27-19(32)2)31-24(18)29-21-7-6-8-23(15-21)35(33,34)17-26(3,4)5;1-18-15-27-24(29-19-8-10-21(11-9-19)31-13-12-26-17-31)30-23(18)28-20-6-5-7-22(14-20)34(32,33)16-25(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;1-6-14-32-21-12-10-19(11-13-21)28-24-26-16-18(2)23(29-24)27-20-8-7-9-22(15-20)33(30,31)17-25(3,4)5;1-17-15-26-24(29-23(17)27-20-10-11-21(25)22(14-20)31-2)28-19-8-6-18(7-9-19)16-30-12-4-3-5-13-30/h6-17H,18-19H2,1-5H3,(H2,29,30,31,32);5-17H,18-19H2,1-4H3,(H2,28,29,30,31);6-16H,17H2,1-5H3,(H2,28,29,30,31);5-15,17H,16H2,1-4H3,(H2,27,28,29,30);5-9,14-15H,3-4,10-13,16H2,1-2H3,(H2,26,27,28,29);7-13,15-16H,6,14,17H2,1-5H3,(H2,26,27,28,29);6-11,14-15H,3-5,12-13,16H2,1-2H3,(H2,26,27,28,29).
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;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?
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 has a molecular weight of 3330.69 g/mol, XLogP of 39.34, 55 rotatable bonds, 14 hydrogen bond donors, and 52 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;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 is sourced from PubChem (CID 159167288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).