N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C158H196N40O7S — CID 159166533

About N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 159166533) has the molecular formula C158H196N40O7S and a molecular weight of 2799.65 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
• PubChem CID: 159166533
• Molecular Formula: C158H196N40O7S
• Molecular Weight: 2799.65 g/mol
• Exact Mass: 2797.59
• IUPAC Name: N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C2CCNCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(=O)N2CCCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc2[nH]ccc12
• InChI: InChI=1S/C27H35N7O2S.C27H35N7O.C27H35N7.C27H32N6O2.C26H33N7O.C24H26N6O/c1-20-19-29-27(31-21-6-8-23(9-7-21)34-16-14-33(2)15-17-34)32-26(20)30-22-4-3-5-25(18-22)37(35,36)24-10-12-28-13-11-24;1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(5)14-16-34)31-24(19)29-22-8-6-7-20(17-22)25(35)32-27(2,3)4;1-20-19-29-27(31-23-6-8-25(9-7-23)34-16-14-33(2)15-17-34)32-26(20)30-24-5-3-4-22(18-24)21-10-12-28-13-11-21;1-19-18-29-27(31-21-7-9-23(10-8-21)35-24-11-13-28-14-12-24)32-25(19)30-22-6-4-5-20(17-22)26(34)33-15-2-3-16-33;1-18(2)28-25(34)20-6-5-7-22(16-20)29-24-19(3)17-27-26(31-24)30-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-16-15-27-24(30-23(16)29-22-4-2-3-21-20(22)11-14-26-21)28-17-5-7-18(8-6-17)31-19-9-12-25-13-10-19/h3-9,18-19,24,28H,10-17H2,1-2H3,(H2,29,30,31,32);6-12,17-18H,13-16H2,1-5H3,(H,32,35)(H2,28,29,30,31);3-9,18-19,21,28H,10-17H2,1-2H3,(H2,29,30,31,32);4-10,17-18,24,28H,2-3,11-16H2,1H3,(H2,29,30,31,32);5-11,16-18H,12-15H2,1-4H3,(H,28,34)(H2,27,29,30,31);2-8,11,14-15,19,25-26H,9-10,12-13H2,1H3,(H2,27,28,29,30)
• InChIKey: KLDHOBSSYBEQMB-UHFFFAOYSA-N
• XLogP: 26.28
• TPSA: 519.98 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 43
• Rotatable Bonds: 39
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2799.65
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?

The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 159166533) is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?

The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(=O)NC(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C2CCNCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)C2CCNCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(=O)N2CCCC2)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc2[nH]ccc12.

What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?

The InChIKey is KLDHOBSSYBEQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S.C27H35N7O.C27H35N7.C27H32N6O2.C26H33N7O.C24H26N6O/c1-20-19-29-27(31-21-6-8-23(9-7-21)34-16-14-33(2)15-17-34)32-26(20)30-22-4-3-5-25(18-22)37(35,36)24-10-12-28-13-11-24;1-19-18-28-26(30-21-9-11-23(12-10-21)34-15-13-33(5)14-16-34)31-24(19)29-22-8-6-7-20(17-22)25(35)32-27(2,3)4;1-20-19-29-27(31-23-6-8-25(9-7-23)34-16-14-33(2)15-17-34)32-26(20)30-24-5-3-4-22(18-24)21-10-12-28-13-11-21;1-19-18-29-27(31-21-7-9-23(10-8-21)35-24-11-13-28-14-12-24)32-25(19)30-22-6-4-5-20(17-22)26(34)33-15-2-3-16-33;1-18(2)28-25(34)20-6-5-7-22(16-20)29-24-19(3)17-27-26(31-24)30-21-8-10-23(11-9-21)33-14-12-32(4)13-15-33;1-16-15-27-24(30-23(16)29-22-4-2-3-21-20(22)11-14-26-21)28-17-5-7-18(8-6-17)31-19-9-12-25-13-10-19/h3-9,18-19,24,28H,10-17H2,1-2H3,(H2,29,30,31,32);6-12,17-18H,13-16H2,1-5H3,(H,32,35)(H2,28,29,30,31);3-9,18-19,21,28H,10-17H2,1-2H3,(H2,29,30,31,32);4-10,17-18,24,28H,2-3,11-16H2,1H3,(H2,29,30,31,32);5-11,16-18H,12-15H2,1-4H3,(H,28,34)(H2,27,29,30,31);2-8,11,14-15,19,25-26H,9-10,12-13H2,1H3,(H2,27,28,29,30).

What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 2799.65 g/mol, XLogP of 26.28, 39 rotatable bonds, 19 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide;4-N-(1H-indol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzamide;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylphenyl)pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-4-ylsulfonylphenyl)pyrimidine-2,4-diamine;[3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 159166533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).