4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

C138H176ClN33O6S2 — CID 161150104

About 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine

4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 161150104) has the molecular formula C138H176ClN33O6S2 and a molecular weight of 2492.74 g/mol. Its IUPAC name is 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
• PubChem CID: 161150104
• Molecular Formula: C138H176ClN33O6S2
• Molecular Weight: 2492.74 g/mol
• Exact Mass: 2490.36
• IUPAC Name: 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(C)c(Cl)c(C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCCCC2C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)nc1Nc1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C32H40N8O.C28H37N7O2S.C27H35N7O2S.C27H35N5O.C24H29ClN6/c1-22-20-34-31(37-28(22)35-26-10-8-9-24(19-26)32(3,4)5)39-29-23(2)21-33-30(38-29)36-25-11-13-27(14-12-25)41-18-17-40-15-6-7-16-40;1-21-20-29-28(31-23-10-12-25(13-11-23)34-17-15-33(3)16-18-34)32-27(21)30-24-8-6-9-26(19-24)38(36,37)35-14-5-4-7-22(35)2;1-21-20-28-27(30-22-9-11-24(12-10-22)33-17-15-32(2)16-18-33)31-26(21)29-23-7-6-8-25(19-23)37(35,36)34-13-4-3-5-14-34;1-20-19-28-26(31-25(20)29-23-9-7-8-21(18-23)27(2,3)4)30-22-10-12-24(13-11-22)33-17-16-32-14-5-6-15-32;1-16-13-20(14-17(2)22(16)25)27-23-18(3)15-26-24(29-23)28-19-5-7-21(8-6-19)31-11-9-30(4)10-12-31/h8-14,19-21H,6-7,15-18H2,1-5H3,(H3,33,34,35,36,37,38,39);6,8-13,19-20,22H,4-5,7,14-18H2,1-3H3,(H2,29,30,31,32);6-12,19-20H,3-5,13-18H2,1-2H3,(H2,28,29,30,31);7-13,18-19H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);5-8,13-15H,9-12H2,1-4H3,(H2,26,27,28,29)
• InChIKey: UOOHYNQRSVHRQT-UHFFFAOYSA-N
• XLogP: 27.01
• TPSA: 406.15 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 37
• Rotatable Bonds: 37
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2492.74
LogP ≤ 5	27.01
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 161150104) is 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(C)c(Cl)c(C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCCCC2)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)N2CCCCC2C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2nc(Nc3ccc(OCCN4CCCC4)cc3)ncc2C)nc1Nc1cccc(C(C)(C)C)c1.

What is the InChIKey of 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

The InChIKey is UOOHYNQRSVHRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O.C28H37N7O2S.C27H35N7O2S.C27H35N5O.C24H29ClN6/c1-22-20-34-31(37-28(22)35-26-10-8-9-24(19-26)32(3,4)5)39-29-23(2)21-33-30(38-29)36-25-11-13-27(14-12-25)41-18-17-40-15-6-7-16-40;1-21-20-29-28(31-23-10-12-25(13-11-23)34-17-15-33(3)16-18-34)32-27(21)30-24-8-6-9-26(19-24)38(36,37)35-14-5-4-7-22(35)2;1-21-20-28-27(30-22-9-11-24(12-10-22)33-17-15-32(2)16-18-33)31-26(21)29-23-7-6-8-25(19-23)37(35,36)34-13-4-3-5-14-34;1-20-19-28-26(31-25(20)29-23-9-7-8-21(18-23)27(2,3)4)30-22-10-12-24(13-11-22)33-17-16-32-14-5-6-15-32;1-16-13-20(14-17(2)22(16)25)27-23-18(3)15-26-24(29-23)28-19-5-7-21(8-6-19)31-11-9-30(4)10-12-31/h8-14,19-21H,6-7,15-18H2,1-5H3,(H3,33,34,35,36,37,38,39);6,8-13,19-20,22H,4-5,7,14-18H2,1-3H3,(H2,29,30,31,32);6-12,19-20H,3-5,13-18H2,1-2H3,(H2,28,29,30,31);7-13,18-19H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);5-8,13-15H,9-12H2,1-4H3,(H2,26,27,28,29).

What are the key properties of 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine?

4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 2492.74 g/mol, XLogP of 27.01, 37 rotatable bonds, 11 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(3-tert-butylanilino)-5-methylpyrimidin-2-yl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 161150104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).