N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol

C142H167Cl2FN32O15S3 — CID 157455366

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol
SMILESCOc1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1F.COc1cc(Nc2nc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)c1C.Cc1cnc(Nc2ccc(C(=O)N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(O)c1
InChIInChI=1S/C26H33N7O3S.C24H28FN5O2.C24H29N5O2.2C23H26ClN5O3S.C22H25N5O2/c1-18-17-28-25(30-20-10-8-19(9-11-20)24(34)33-14-12-27-13-15-33)31-23(18)29-21-6-5-7-22(16-21)37(35,36)32-26(2,3)4;1-17-16-26-24(29-23(17)27-19-7-10-21(25)22(15-19)31-2)28-18-5-8-20(9-6-18)32-14-13-30-11-3-4-12-30;1-18-21(6-5-7-22(18)30-2)27-23-12-13-25-24(28-23)26-19-8-10-20(11-9-19)31-17-16-29-14-3-4-15-29;2*1-15-14-26-23(29-22(15)27-17-5-8-20(24)21(13-17)32-2)28-16-3-6-18(7-4-16)33(30,31)19-9-11-25-12-10-19;1-15-14-24-22(27-21(15)25-17-3-2-4-18(28)13-17)26-16-5-7-19(8-6-16)29-20-9-11-23-12-10-20/h5-11,16-17,27,32H,12-15H2,1-4H3,(H2,28,29,30,31);5-10,15-16H,3-4,11-14H2,1-2H3,(H2,26,27,28,29);5-13H,3-4,14-17H2,1-2H3,(H2,25,26,27,28);2*3-8,13-14,19,25H,9-12H2,1-2H3,(H2,26,27,28,29);2-8,13-14,20,23,28H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyBTHDWNGNUMZTEH-UHFFFAOYSA-N
MW2748.21 g/mol
LogP26.07
Rot. Bonds45

About N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol

N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol (PubChem CID 157455366) has the molecular formula C142H167Cl2FN32O15S3 and a molecular weight of 2748.21 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol
PubChem CID157455366
Molecular FormulaC142H167Cl2FN32O15S3
Molecular Weight2748.21 g/mol
Exact Mass2745.18
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol
SMILESCOc1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1F.COc1cc(Nc2nc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)c1C.Cc1cnc(Nc2ccc(C(=O)N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(O)c1
InChIInChI=1S/C26H33N7O3S.C24H28FN5O2.C24H29N5O2.2C23H26ClN5O3S.C22H25N5O2/c1-18-17-28-25(30-20-10-8-19(9-11-20)24(34)33-14-12-27-13-15-33)31-23(18)29-21-6-5-7-22(16-21)37(35,36)32-26(2,3)4;1-17-16-26-24(29-23(17)27-19-7-10-21(25)22(15-19)31-2)28-18-5-8-20(9-6-18)32-14-13-30-11-3-4-12-30;1-18-21(6-5-7-22(18)30-2)27-23-12-13-25-24(28-23)26-19-8-10-20(11-9-19)31-17-16-29-14-3-4-15-29;2*1-15-14-26-23(29-22(15)27-17-5-8-20(24)21(13-17)32-2)28-16-3-6-18(7-4-16)33(30,31)19-9-11-25-12-10-19;1-15-14-24-22(27-21(15)25-17-3-2-4-18(28)13-17)26-16-5-7-19(8-6-16)29-20-9-11-23-12-10-20/h5-11,16-17,27,32H,12-15H2,1-4H3,(H2,28,29,30,31);5-10,15-16H,3-4,11-14H2,1-2H3,(H2,26,27,28,29);5-13H,3-4,14-17H2,1-2H3,(H2,25,26,27,28);2*3-8,13-14,19,25H,9-12H2,1-2H3,(H2,26,27,28,29);2-8,13-14,20,23,28H,9-12H2,1H3,(H2,24,25,26,27)
InChIKeyBTHDWNGNUMZTEH-UHFFFAOYSA-N
XLogP26.07
TPSA573.24 Ų
H-Bond Donors18
H-Bond Acceptors45
Rotatable Bonds45
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002748.21
LogP ≤ 526.07
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1045

Analyze N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol (CID 157455366) is N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol is COc1cc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)ccc1F.COc1cc(Nc2nc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cc(Nc2nc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)ncc2C)ccc1Cl.COc1cccc(Nc2ccnc(Nc3ccc(OCCN4CCCC4)cc3)n2)c1C.Cc1cnc(Nc2ccc(C(=O)N3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(O)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol?
The InChIKey is BTHDWNGNUMZTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3S.C24H28FN5O2.C24H29N5O2.2C23H26ClN5O3S.C22H25N5O2/c1-18-17-28-25(30-20-10-8-19(9-11-20)24(34)33-14-12-27-13-15-33)31-23(18)29-21-6-5-7-22(16-21)37(35,36)32-26(2,3)4;1-17-16-26-24(29-23(17)27-19-7-10-21(25)22(15-19)31-2)28-18-5-8-20(9-6-18)32-14-13-30-11-3-4-12-30;1-18-21(6-5-7-22(18)30-2)27-23-12-13-25-24(28-23)26-19-8-10-20(11-9-19)31-17-16-29-14-3-4-15-29;2*1-15-14-26-23(29-22(15)27-17-5-8-20(24)21(13-17)32-2)28-16-3-6-18(7-4-16)33(30,31)19-9-11-25-12-10-19;1-15-14-24-22(27-21(15)25-17-3-2-4-18(28)13-17)26-16-5-7-19(8-6-16)29-20-9-11-23-12-10-20/h5-11,16-17,27,32H,12-15H2,1-4H3,(H2,28,29,30,31);5-10,15-16H,3-4,11-14H2,1-2H3,(H2,26,27,28,29);5-13H,3-4,14-17H2,1-2H3,(H2,25,26,27,28);2*3-8,13-14,19,25H,9-12H2,1-2H3,(H2,26,27,28,29);2-8,13-14,20,23,28H,9-12H2,1H3,(H2,24,25,26,27).
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol?
N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol has a molecular weight of 2748.21 g/mol, XLogP of 26.07, 45 rotatable bonds, 18 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(piperazine-1-carbonyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;bis(4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-(4-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine);4-N-(4-fluoro-3-methoxyphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-methoxy-2-methylphenyl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 157455366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).