4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C116H127Cl2F3N28O7 — CID 158319978

About 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 158319978) has the molecular formula C116H127Cl2F3N28O7 and a molecular weight of 2153.38 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 158319978
• Molecular Formula: C116H127Cl2F3N28O7
• Molecular Weight: 2153.38 g/mol
• Exact Mass: 2150.98
• IUPAC Name: 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(Cn4cccn4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2c1OCO2.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(F)(F)F)cc1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc2c1OCO2
• InChI: InChI=1S/C24H26F3N5O.C24H27N5O3.C23H27ClN6O.C23H26N6O2.C22H21ClN6/c1-17-16-28-23(31-22(17)29-19-6-4-18(5-7-19)24(25,26)27)30-20-8-10-21(11-9-20)33-15-14-32-12-2-3-13-32;1-17-15-25-24(28-23(17)27-20-5-4-6-21-22(20)32-16-31-21)26-18-7-9-19(10-8-18)30-14-13-29-11-2-3-12-29;1-16-15-25-23(28-22(16)26-18-6-9-20(24)21(14-18)31-3)27-17-4-7-19(8-5-17)30-12-10-29(2)11-13-30;1-16-14-24-23(27-22(16)26-19-4-3-5-20-21(19)31-15-30-20)25-17-6-8-18(9-7-17)29-12-10-28(2)11-13-29;1-15-12-19(8-9-20(15)23)26-21-16(2)13-24-22(28-21)27-18-6-4-17(5-7-18)14-29-11-3-10-25-29/h4-11,16H,2-3,12-15H2,1H3,(H2,28,29,30,31);4-10,15H,2-3,11-14,16H2,1H3,(H2,25,26,27,28);4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);3-9,14H,10-13,15H2,1-2H3,(H2,24,25,26,27);3-13H,14H2,1-2H3,(H2,24,26,27,28)
• InChIKey: GOSNPAZZMIGWSZ-UHFFFAOYSA-N
• XLogP: 24.16
• TPSA: 351.07 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 33
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2153.38
LogP ≤ 5	24.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

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-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 158319978) is 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2C)ccc1Cl.Cc1cc(Nc2nc(Nc3ccc(Cn4cccn4)cc3)ncc2C)ccc1Cl.Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc2c1OCO2.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1ccc(C(F)(F)F)cc1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc2c1OCO2.

What is the InChIKey of 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is GOSNPAZZMIGWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O.C24H27N5O3.C23H27ClN6O.C23H26N6O2.C22H21ClN6/c1-17-16-28-23(31-22(17)29-19-6-4-18(5-7-19)24(25,26)27)30-20-8-10-21(11-9-20)33-15-14-32-12-2-3-13-32;1-17-15-25-24(28-23(17)27-20-5-4-6-21-22(20)32-16-31-21)26-18-7-9-19(10-8-18)30-14-13-29-11-2-3-12-29;1-16-15-25-23(28-22(16)26-18-6-9-20(24)21(14-18)31-3)27-17-4-7-19(8-5-17)30-12-10-29(2)11-13-30;1-16-14-24-23(27-22(16)26-19-4-3-5-20-21(19)31-15-30-20)25-17-6-8-18(9-7-17)29-12-10-28(2)11-13-29;1-15-12-19(8-9-20(15)23)26-21-16(2)13-24-22(28-21)27-18-6-4-17(5-7-18)14-29-11-3-10-25-29/h4-11,16H,2-3,12-15H2,1H3,(H2,28,29,30,31);4-10,15H,2-3,11-14,16H2,1H3,(H2,25,26,27,28);4-9,14-15H,10-13H2,1-3H3,(H2,25,26,27,28);3-9,14H,10-13,15H2,1-2H3,(H2,24,25,26,27);3-13H,14H2,1-2H3,(H2,24,26,27,28).

What are the key properties of 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?

4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 2153.38 g/mol, XLogP of 24.16, 33 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(1,3-benzodioxol-4-yl)-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methoxyphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine;4-N-(4-chloro-3-methylphenyl)-5-methyl-2-N-[4-(pyrazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158319978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).