4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine

C125H146ClFN30O4 — CID 160607879

About 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine

4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine (PubChem CID 160607879) has the molecular formula C125H146ClFN30O4 and a molecular weight of 2187.20 g/mol. Its IUPAC name is 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine
• PubChem CID: 160607879
• Molecular Formula: C125H146ClFN30O4
• Molecular Weight: 2187.20 g/mol
• Exact Mass: 2185.18
• IUPAC Name: 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc2[nH]ncc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(F)c2[nH]ccc12
• InChI: InChI=1S/C26H34N6.C26H33N5O.C25H27ClN6O.C25H27FN6O.C23H25N7O/c1-19-18-27-25(30-24(19)28-22-8-6-7-20(17-22)26(2,3)4)29-21-9-11-23(12-10-21)32-15-13-31(5)14-16-32;1-18-17-28-25(31-24(18)29-21-7-5-6-19(16-21)26(2,3)4)30-20-8-10-22(11-9-20)32-23-12-14-27-15-13-23;2*1-17-16-28-25(31-24(17)30-22-9-8-21(26)23-20(22)10-11-27-23)29-18-4-6-19(7-5-18)33-15-14-32-12-2-3-13-32;1-15-13-25-23(29-22(15)28-20-3-2-4-21-19(20)14-26-30-21)27-16-5-7-17(8-6-16)31-18-9-11-24-12-10-18/h6-12,17-18H,13-16H2,1-5H3,(H2,27,28,29,30);5-11,16-17,23,27H,12-15H2,1-4H3,(H2,28,29,30,31);2*4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31);2-8,13-14,18,24H,9-12H2,1H3,(H,26,30)(H2,25,27,28,29)
• InChIKey: RFCUJRXOPKIERR-UHFFFAOYSA-N
• XLogP: 26.55
• TPSA: 383.40 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.20
LogP ≤ 5	26.55
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

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-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine (CID 160607879) is 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OC3CCNCC3)cc2)nc1Nc1cccc2[nH]ncc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(F)c2[nH]ccc12.

What is the InChIKey of 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?

The InChIKey is RFCUJRXOPKIERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6.C26H33N5O.C25H27ClN6O.C25H27FN6O.C23H25N7O/c1-19-18-27-25(30-24(19)28-22-8-6-7-20(17-22)26(2,3)4)29-21-9-11-23(12-10-21)32-15-13-31(5)14-16-32;1-18-17-28-25(31-24(18)29-21-7-5-6-19(16-21)26(2,3)4)30-20-8-10-22(11-9-20)32-23-12-14-27-15-13-23;2*1-17-16-28-25(31-24(17)30-22-9-8-21(26)23-20(22)10-11-27-23)29-18-4-6-19(7-5-18)33-15-14-32-12-2-3-13-32;1-15-13-25-23(29-22(15)28-20-3-2-4-21-19(20)14-26-30-21)27-16-5-7-17(8-6-16)31-18-9-11-24-12-10-18/h6-12,17-18H,13-16H2,1-5H3,(H2,27,28,29,30);5-11,16-17,23,27H,12-15H2,1-4H3,(H2,28,29,30,31);2*4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31);2-8,13-14,18,24H,9-12H2,1H3,(H,26,30)(H2,25,27,28,29).

What are the key properties of 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine?

4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 2187.20 g/mol, XLogP of 26.55, 33 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(3-tert-butylphenyl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(7-fluoro-1H-indol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(1H-indazol-4-yl)-5-methyl-2-N-(4-piperidin-4-yloxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 160607879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).