4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine

C139H172F3N25O10S5 — CID 159271309

IUPAC4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(Cc4cccc(CS(=O)(=O)C5CC5)c4)c4ccccc4n3)cc2)CC1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C30H33N5O2S.C29H36F3N5O2S.C28H37N5O2S.C27H35N5O2S.C25H31N5O2S/c1-34-15-17-35(18-16-34)25-11-9-24(10-12-25)31-30-32-28-8-3-2-7-27(28)29(33-30)20-22-5-4-6-23(19-22)21-38(36,37)26-13-14-26;1-20-18-33-27(35-25(20)16-21-7-6-8-22(15-21)19-40(38,39)28(2,3)4)34-23-9-10-26(24(17-23)29(30,31)32)37-13-11-36(5)12-14-37;1-21-19-29-27(30-24-9-11-25(12-10-24)33-15-13-32(5)14-16-33)31-26(21)18-22-7-6-8-23(17-22)20-36(34,35)28(2,3)4;1-20(2)35(33,34)19-23-7-5-6-22(16-23)17-26-21(3)18-28-27(30-26)29-24-8-10-25(11-9-24)32-14-12-31(4)13-15-32;1-19-17-26-25(27-22-7-9-23(10-8-22)30-13-11-29(2)12-14-30)28-24(19)16-20-5-4-6-21(15-20)18-33(3,31)32/h2-12,19,26H,13-18,20-21H2,1H3,(H,31,32,33);6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,33,34,35);6-12,17,19H,13-16,18,20H2,1-5H3,(H,29,30,31);5-11,16,18,20H,12-15,17,19H2,1-4H3,(H,28,29,30);4-10,15,17H,11-14,16,18H2,1-3H3,(H,26,27,28)
InChIKeyKXTGJSDHWNGJMO-UHFFFAOYSA-N
MW2570.40 g/mol
LogP22.59
Rot. Bonds37

About 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine

4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 159271309) has the molecular formula C139H172F3N25O10S5 and a molecular weight of 2570.40 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID159271309
Molecular FormulaC139H172F3N25O10S5
Molecular Weight2570.40 g/mol
Exact Mass2568.23
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3nc(Cc4cccc(CS(=O)(=O)C5CC5)c4)c4ccccc4n3)cc2)CC1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(C)(=O)=O)c1
InChIInChI=1S/C30H33N5O2S.C29H36F3N5O2S.C28H37N5O2S.C27H35N5O2S.C25H31N5O2S/c1-34-15-17-35(18-16-34)25-11-9-24(10-12-25)31-30-32-28-8-3-2-7-27(28)29(33-30)20-22-5-4-6-23(19-22)21-38(36,37)26-13-14-26;1-20-18-33-27(35-25(20)16-21-7-6-8-22(15-21)19-40(38,39)28(2,3)4)34-23-9-10-26(24(17-23)29(30,31)32)37-13-11-36(5)12-14-37;1-21-19-29-27(30-24-9-11-25(12-10-24)33-15-13-32(5)14-16-33)31-26(21)18-22-7-6-8-23(17-22)20-36(34,35)28(2,3)4;1-20(2)35(33,34)19-23-7-5-6-22(16-23)17-26-21(3)18-28-27(30-26)29-24-8-10-25(11-9-24)32-14-12-31(4)13-15-32;1-19-17-26-25(27-22-7-9-23(10-8-22)30-13-11-29(2)12-14-30)28-24(19)16-20-5-4-6-21(15-20)18-33(3,31)32/h2-12,19,26H,13-18,20-21H2,1H3,(H,31,32,33);6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,33,34,35);6-12,17,19H,13-16,18,20H2,1-5H3,(H,29,30,31);5-11,16,18,20H,12-15,17,19H2,1-4H3,(H,28,29,30);4-10,15,17H,11-14,16,18H2,1-3H3,(H,26,27,28)
InChIKeyKXTGJSDHWNGJMO-UHFFFAOYSA-N
XLogP22.59
TPSA392.15 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds37
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002570.40
LogP ≤ 522.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine with MolForge

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Related Compounds

7,18-Bis(1,1,2,2,3,3,3-heptafluoropropyl)-10,15,21,25-tetrakis(1-methylpyridin-1-ium-3-yl)-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),6,8,10,12,14,16,18,20,23-tridecaene;tetrakis(trifluoromethanesulfonate)
CID 139184535
2-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-7-[3-(trifluoromethyl)pyridin-2-yl]-N-[6-(trifluoromethyl)pyridin-3-yl]quinazolin-4-amine
CID 10196745
2-[1-[3,3-bis(methylsulfonyl)piperidin-1-yl]ethyl]-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 87997165
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
CID 139292772
4-N-[3-(tert-butylsulfonylmethyl)phenyl]-6-[2-[[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-2-methylpropyl]-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 153544634
9-[6-[6-(6-Acridin-9-yl-2-pyridinyl)pyrimidin-4-yl]-2-pyridinyl]-10-methylacridin-10-ium;10-methyl-9-[6-[6-[6-(10-methylacridin-10-ium-9-yl)-2-pyridinyl]pyrimidin-4-yl]-2-pyridinyl]acridin-10-ium;trifluoromethanesulfonate
CID 157110351
6-(1-amino-3-propyliminoprop-1-en-2-yl)-N-(1-cyclopropylsulfonylpiperidin-4-yl)isoquinolin-8-amine;5-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;6-[6-(ethylamino)-5-methyl-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-(2-methyl-4-pyridinyl)isoquinolin-8-amine;N-(1-ethylsulfonylpiperidin-4-yl)-6-[5-(trifluoromethyl)-3-pyridinyl]isoquinolin-8-amine
CID 157243981
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 159271310
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;methane
CID 159460733
4-N-[2,6-difluoro-3-(propylsulfonylmethyl)phenyl]-6-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 159502088
N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-(4-piperidin-1-ylphenyl)pyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 160197724
N-tert-butyl-5-[5-phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl]pyridine-3-sulfonamide;N-[(5-fluoro-2-pyridinyl)methyl]-2-(5-methylsulfonyl-3-pyridinyl)-5-phenylquinazolin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(pyrimidin-2-ylmethyl)quinazolin-4-amine;2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]quinazolin-4-amine
CID 160890596

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine (CID 159271309) is 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3nc(Cc4cccc(CS(=O)(=O)C5CC5)c4)c4ccccc4n3)cc2)CC1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(=O)(=O)C(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Cc1cccc(CS(C)(=O)=O)c1.
What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is KXTGJSDHWNGJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2S.C29H36F3N5O2S.C28H37N5O2S.C27H35N5O2S.C25H31N5O2S/c1-34-15-17-35(18-16-34)25-11-9-24(10-12-25)31-30-32-28-8-3-2-7-27(28)29(33-30)20-22-5-4-6-23(19-22)21-38(36,37)26-13-14-26;1-20-18-33-27(35-25(20)16-21-7-6-8-22(15-21)19-40(38,39)28(2,3)4)34-23-9-10-26(24(17-23)29(30,31)32)37-13-11-36(5)12-14-37;1-21-19-29-27(30-24-9-11-25(12-10-24)33-15-13-32(5)14-16-33)31-26(21)18-22-7-6-8-23(17-22)20-36(34,35)28(2,3)4;1-20(2)35(33,34)19-23-7-5-6-22(16-23)17-26-21(3)18-28-27(30-26)29-24-8-10-25(11-9-24)32-14-12-31(4)13-15-32;1-19-17-26-25(27-22-7-9-23(10-8-22)30-13-11-29(2)12-14-30)28-24(19)16-20-5-4-6-21(15-20)18-33(3,31)32/h2-12,19,26H,13-18,20-21H2,1H3,(H,31,32,33);6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,33,34,35);6-12,17,19H,13-16,18,20H2,1-5H3,(H,29,30,31);5-11,16,18,20H,12-15,17,19H2,1-4H3,(H,28,29,30);4-10,15,17H,11-14,16,18H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine?
4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 2570.40 g/mol, XLogP of 22.59, 37 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[3-(cyclopropylsulfonylmethyl)phenyl]methyl]-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(methylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine;5-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[[3-(propan-2-ylsulfonylmethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 159271309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).