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

C126H144Cl2FN31O3 — CID 158333204

About 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 158333204) has the molecular formula C126H144Cl2FN31O3 and a molecular weight of 2230.66 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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 158333204
• Molecular Formula: C126H144Cl2FN31O3
• Molecular Weight: 2230.66 g/mol
• Exact Mass: 2228.14
• IUPAC Name: 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C)c2[nH]ccc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(F)c2[nH]ccc12
• InChI: InChI=1S/C26H30N6O.C26H34N6.C25H27ClN6O.C25H27FN6O.C24H26ClN7/c1-18-5-10-23(22-11-12-27-24(18)22)30-25-19(2)17-28-26(31-25)29-20-6-8-21(9-7-20)33-16-15-32-13-3-4-14-32;1-19-18-27-25(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;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;1-16-15-27-24(28-17-3-5-18(6-4-17)32-13-11-31(2)12-14-32)30-23(16)29-21-8-7-20(25)22-19(21)9-10-26-22/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,28,29,30,31);6-12,17-18H,13-16H2,1-5H3,(H2,27,28,29,30);2*4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31);3-10,15,26H,11-14H2,1-2H3,(H2,27,28,29,30)
• InChIKey: GQGJYQMMAQWSPD-UHFFFAOYSA-N
• XLogP: 27.27
• TPSA: 362.73 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 34
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2230.66
LogP ≤ 5	27.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 158333204) is 4-N-(3-tert-butylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1ccc(Cl)c2[nH]ccc12.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(C(C)(C)C)c1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C)c2[nH]ccc12.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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is GQGJYQMMAQWSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O.C26H34N6.C25H27ClN6O.C25H27FN6O.C24H26ClN7/c1-18-5-10-23(22-11-12-27-24(18)22)30-25-19(2)17-28-26(31-25)29-20-6-8-21(9-7-20)33-16-15-32-13-3-4-14-32;1-19-18-27-25(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;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;1-16-15-27-24(28-17-3-5-18(6-4-17)32-13-11-31(2)12-14-32)30-23(16)29-21-8-7-20(25)22-19(21)9-10-26-22/h5-12,17,27H,3-4,13-16H2,1-2H3,(H2,28,29,30,31);6-12,17-18H,13-16H2,1-5H3,(H2,27,28,29,30);2*4-11,16,27H,2-3,12-15H2,1H3,(H2,28,29,30,31);3-10,15,26H,11-14H2,1-2H3,(H2,27,28,29,30).

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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2230.66 g/mol, XLogP of 27.27, 34 rotatable bonds, 14 hydrogen bond donors, and 30 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-(7-chloro-1H-indol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]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;5-methyl-4-N-(7-methyl-1H-indol-4-yl)-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158333204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).