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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine

C161H200ClN35O5S — CID 157091237

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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 157091237) has the molecular formula C161H200ClN35O5S and a molecular weight of 2773.13 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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 157091237
• Molecular Formula: C161H200ClN35O5S
• Molecular Weight: 2773.13 g/mol
• Exact Mass: 2770.59
• 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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(C(C)N3CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(C)c(Cl)c(C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2ccc(OC3CCCCC3)cc2)nc1Nc1cccc(C)c1C.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.C29H39N5O2S.C27H35N5O.C25H30N4O.C24H29ClN6.C24H27N7/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;1-21-19-30-28(32-24-14-12-23(13-15-24)22(2)34-16-7-6-8-17-34)33-27(21)31-25-10-9-11-26(18-25)37(35,36)20-29(3,4)5;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;1-17-8-7-11-23(19(17)3)28-24-18(2)16-26-25(29-24)27-20-12-14-22(15-13-20)30-21-9-5-4-6-10-21;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;1-17-16-26-24(29-23(17)28-22-5-3-4-21-20(22)10-11-25-21)27-18-6-8-19(9-7-18)31-14-12-30(2)13-15-31/h8-14,19-21H,6-7,15-18H2,1-5H3,(H3,33,34,35,36,37,38,39);9-15,18-19,22H,6-8,16-17,20H2,1-5H3,(H2,30,31,32,33);7-13,18-19H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);7-8,11-16,21H,4-6,9-10H2,1-3H3,(H2,26,27,28,29);5-8,13-15H,9-12H2,1-4H3,(H2,26,27,28,29);3-11,16,25H,12-15H2,1-2H3,(H2,26,27,28,29)
• InChIKey: AERNPQOOZCGGOW-UHFFFAOYSA-N
• XLogP: 35.97
• TPSA: 437.15 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 39
• Rotatable Bonds: 42
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2773.13
LogP ≤ 5	35.97
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	39

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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 157091237) 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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(C(C)N3CCCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cc(C)c(Cl)c(C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2[nH]ccc12.Cc1cnc(Nc2ccc(OC3CCCCC3)cc2)nc1Nc1cccc(C)c1C.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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is AERNPQOOZCGGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N8O.C29H39N5O2S.C27H35N5O.C25H30N4O.C24H29ClN6.C24H27N7/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;1-21-19-30-28(32-24-14-12-23(13-15-24)22(2)34-16-7-6-8-17-34)33-27(21)31-25-10-9-11-26(18-25)37(35,36)20-29(3,4)5;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;1-17-8-7-11-23(19(17)3)28-24-18(2)16-26-25(29-24)27-20-12-14-22(15-13-20)30-21-9-5-4-6-10-21;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;1-17-16-26-24(29-23(17)28-22-5-3-4-21-20(22)10-11-25-21)27-18-6-8-19(9-7-18)31-14-12-30(2)13-15-31/h8-14,19-21H,6-7,15-18H2,1-5H3,(H3,33,34,35,36,37,38,39);9-15,18-19,22H,6-8,16-17,20H2,1-5H3,(H2,30,31,32,33);7-13,18-19H,5-6,14-17H2,1-4H3,(H2,28,29,30,31);7-8,11-16,21H,4-6,9-10H2,1-3H3,(H2,26,27,28,29);5-8,13-15H,9-12H2,1-4H3,(H2,26,27,28,29);3-11,16,25H,12-15H2,1-2H3,(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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2773.13 g/mol, XLogP of 35.97, 42 rotatable bonds, 14 hydrogen bond donors, and 39 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;2-N-(4-cyclohexyloxyphenyl)-4-N-(2,3-dimethylphenyl)-5-methylpyrimidine-2,4-diamine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(1-piperidin-1-ylethyl)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 157091237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).