3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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

C111H150FN33O4S2 — CID 159516166

IUPAC3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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
SMILESCc1cnc(NC(C)(C)C)nc1Nc1ccc(F)c2[nH]ncc12.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(-n2cccc2)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)NC2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2[nH]ncc12
InChIInChI=1S/C20H30N6O2S.C20H29N5O2S.C20H29N5.C19H23N5.C16H19FN6.C16H20N6/c1-14-13-22-19(25-20(2,3)4)24-18(14)23-16-6-5-7-17(12-16)29(27,28)26-15-8-10-21-11-9-15;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;1-15-14-21-19(24-20(2,3)4)23-18(15)22-16-9-8-10-17(13-16)25-11-6-5-7-12-25;1-14-13-20-18(23-19(2,3)4)22-17(14)21-15-8-7-9-16(12-15)24-10-5-6-11-24;1-9-7-18-15(22-16(2,3)4)21-14(9)20-12-6-5-11(17)13-10(12)8-19-23-13;1-10-8-17-15(21-16(2,3)4)20-14(10)19-12-6-5-7-13-11(12)9-18-22-13/h5-7,12-13,15,21,26H,8-11H2,1-4H3,(H2,22,23,24,25);5-7,12-13,16,21H,8-11H2,1-4H3,(H2,22,23,24,25);8-10,13-14H,5-7,11-12H2,1-4H3,(H2,21,22,23,24);5-13H,1-4H3,(H2,20,21,22,23);5-8H,1-4H3,(H,19,23)(H2,18,20,21,22);5-9H,1-4H3,(H,18,22)(H2,17,19,20,21)
InChIKeyMBFKRIHHRDJYQM-UHFFFAOYSA-N
MW2093.78 g/mol
LogP22.66
Rot. Bonds25

About 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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

3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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 (PubChem CID 159516166) has the molecular formula C111H150FN33O4S2 and a molecular weight of 2093.78 g/mol. Its IUPAC name is 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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.

Molecular Properties

Compound Name3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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
PubChem CID159516166
Molecular FormulaC111H150FN33O4S2
Molecular Weight2093.78 g/mol
Exact Mass2092.20
IUPAC Name3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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
SMILESCc1cnc(NC(C)(C)C)nc1Nc1ccc(F)c2[nH]ncc12.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(-n2cccc2)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)NC2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2[nH]ncc12
InChIInChI=1S/C20H30N6O2S.C20H29N5O2S.C20H29N5.C19H23N5.C16H19FN6.C16H20N6/c1-14-13-22-19(25-20(2,3)4)24-18(14)23-16-6-5-7-17(12-16)29(27,28)26-15-8-10-21-11-9-15;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;1-15-14-21-19(24-20(2,3)4)23-18(15)22-16-9-8-10-17(13-16)25-11-6-5-7-12-25;1-14-13-20-18(23-19(2,3)4)22-17(14)21-15-8-7-9-16(12-15)24-10-5-6-11-24;1-9-7-18-15(22-16(2,3)4)21-14(9)20-12-6-5-11(17)13-10(12)8-19-23-13;1-10-8-17-15(21-16(2,3)4)20-14(10)19-12-6-5-7-13-11(12)9-18-22-13/h5-7,12-13,15,21,26H,8-11H2,1-4H3,(H2,22,23,24,25);5-7,12-13,16,21H,8-11H2,1-4H3,(H2,22,23,24,25);8-10,13-14H,5-7,11-12H2,1-4H3,(H2,21,22,23,24);5-13H,1-4H3,(H2,20,21,22,23);5-8H,1-4H3,(H,19,23)(H2,18,20,21,22);5-9H,1-4H3,(H,18,22)(H2,17,19,20,21)
InChIKeyMBFKRIHHRDJYQM-UHFFFAOYSA-N
XLogP22.66
TPSA468.94 Ų
H-Bond Donors17
H-Bond Acceptors34
Rotatable Bonds25
Heavy Atoms151
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002093.78
LogP ≤ 522.66
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1034

Analyze 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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?
The IUPAC name of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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 159516166) is 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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.
What is the SMILES notation for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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?
The canonical SMILES for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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 is Cc1cnc(NC(C)(C)C)nc1Nc1ccc(F)c2[nH]ncc12.Cc1cnc(NC(C)(C)C)nc1Nc1cccc(-n2cccc2)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)NC2CCNCC2)c1.Cc1cnc(NC(C)(C)C)nc1Nc1cccc2[nH]ncc12.
What is the InChIKey of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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?
The InChIKey is MBFKRIHHRDJYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S.C20H29N5O2S.C20H29N5.C19H23N5.C16H19FN6.C16H20N6/c1-14-13-22-19(25-20(2,3)4)24-18(14)23-16-6-5-7-17(12-16)29(27,28)26-15-8-10-21-11-9-15;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;1-15-14-21-19(24-20(2,3)4)23-18(15)22-16-9-8-10-17(13-16)25-11-6-5-7-12-25;1-14-13-20-18(23-19(2,3)4)22-17(14)21-15-8-7-9-16(12-15)24-10-5-6-11-24;1-9-7-18-15(22-16(2,3)4)21-14(9)20-12-6-5-11(17)13-10(12)8-19-23-13;1-10-8-17-15(21-16(2,3)4)20-14(10)19-12-6-5-7-13-11(12)9-18-22-13/h5-7,12-13,15,21,26H,8-11H2,1-4H3,(H2,22,23,24,25);5-7,12-13,16,21H,8-11H2,1-4H3,(H2,22,23,24,25);8-10,13-14H,5-7,11-12H2,1-4H3,(H2,21,22,23,24);5-13H,1-4H3,(H2,20,21,22,23);5-8H,1-4H3,(H,19,23)(H2,18,20,21,22);5-9H,1-4H3,(H,18,22)(H2,17,19,20,21).
What are the key properties of 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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?
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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 has a molecular weight of 2093.78 g/mol, XLogP of 22.66, 25 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-piperidin-4-ylbenzenesulfonamide;2-N-tert-butyl-4-N-(7-fluoro-1H-indazol-4-yl)-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-(1H-indazol-4-yl)-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 is sourced from PubChem (CID 159516166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).