[2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate

C125H131Cl6F2N23O11S4 — CID 158305307

About [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate

[2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate (PubChem CID 158305307) has the molecular formula C125H131Cl6F2N23O11S4 and a molecular weight of 2510.55 g/mol. Its IUPAC name is [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate.

Molecular Properties

• Compound Name: [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate
• PubChem CID: 158305307
• Molecular Formula: C125H131Cl6F2N23O11S4
• Molecular Weight: 2510.55 g/mol
• Exact Mass: 2505.74
• IUPAC Name: [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate
• SMILES: CCc1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COC(=O)c1ccc(CS(=O)CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.CS(=O)(=O)c1ccc(CCCc2cc(-c3cccc(Cl)c3CO)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CC/C(=C\F)CCc2ccc(F)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCOc2ccc(S(C)(=O)=O)cn2)nc(N)n1.Cc1cc(CS(=O)CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)no1
• InChI: InChI=1S/C23H22ClF2N3.C22H23ClN4O3S.C22H24ClN3.C21H22ClN3O3S.C19H20ClN5O3S.C18H20ClN5O2S/c1-15-20(3-2-4-21(15)24)22-13-19(28-23(27)29-22)12-9-17(14-25)6-5-16-7-10-18(26)11-8-16;1-14-17(4-3-5-18(14)23)19-12-20(27-22(24)26-19)25-10-11-31(29)13-15-6-8-16(9-7-15)21(28)30-2;1-3-16-10-12-17(13-11-16)6-4-7-18-14-21(26-22(24)25-18)19-8-5-9-20(23)15(19)2;1-29(27,28)16-10-8-14(9-11-16)4-2-5-15-12-20(25-21(23)24-15)17-6-3-7-19(22)18(17)13-26;1-12-14(4-3-5-15(12)20)16-10-17(25-19(21)24-16)22-8-9-28-18-7-6-13(11-23-18)29(2,26)27;1-11-8-13(24-26-11)10-27(25)7-6-21-17-9-16(22-18(20)23-17)14-4-3-5-15(19)12(14)2/h2-4,7-8,10-11,13-14H,5-6,9,12H2,1H3,(H2,27,28,29);3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27);5,8-14H,3-4,6-7H2,1-2H3,(H2,24,25,26);3,6-12,26H,2,4-5,13H2,1H3,(H2,23,24,25);3-7,10-11H,8-9H2,1-2H3,(H3,21,22,24,25);3-5,8-9H,6-7,10H2,1-2H3,(H3,20,21,22,23)/b17-14-
• InChIKey: GMZXQPWYKJOFEZ-NKCJSPSGSA-N
• XLogP: 25.28
• TPSA: 543.99 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 42
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2510.55
LogP ≤ 5	25.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate?

The IUPAC name of [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate (CID 158305307) is [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate.

What is the SMILES notation for [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate?

The canonical SMILES for [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate is CCc1ccc(CCCc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.COC(=O)c1ccc(CS(=O)CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)cc1.CS(=O)(=O)c1ccc(CCCc2cc(-c3cccc(Cl)c3CO)nc(N)n2)cc1.Cc1c(Cl)cccc1-c1cc(CC/C(=C\F)CCc2ccc(F)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCOc2ccc(S(C)(=O)=O)cn2)nc(N)n1.Cc1cc(CS(=O)CCNc2cc(-c3cccc(Cl)c3C)nc(N)n2)no1.

What is the InChIKey of [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate?

The InChIKey is GMZXQPWYKJOFEZ-NKCJSPSGSA-N. The full InChI is InChI=1S/C23H22ClF2N3.C22H23ClN4O3S.C22H24ClN3.C21H22ClN3O3S.C19H20ClN5O3S.C18H20ClN5O2S/c1-15-20(3-2-4-21(15)24)22-13-19(28-23(27)29-22)12-9-17(14-25)6-5-16-7-10-18(26)11-8-16;1-14-17(4-3-5-18(14)23)19-12-20(27-22(24)26-19)25-10-11-31(29)13-15-6-8-16(9-7-15)21(28)30-2;1-3-16-10-12-17(13-11-16)6-4-7-18-14-21(26-22(24)25-18)19-8-5-9-20(23)15(19)2;1-29(27,28)16-10-8-14(9-11-16)4-2-5-15-12-20(25-21(23)24-15)17-6-3-7-19(22)18(17)13-26;1-12-14(4-3-5-15(12)20)16-10-17(25-19(21)24-16)22-8-9-28-18-7-6-13(11-23-18)29(2,26)27;1-11-8-13(24-26-11)10-27(25)7-6-21-17-9-16(22-18(20)23-17)14-4-3-5-15(19)12(14)2/h2-4,7-8,10-11,13-14H,5-6,9,12H2,1H3,(H2,27,28,29);3-9,12H,10-11,13H2,1-2H3,(H3,24,25,26,27);5,8-14H,3-4,6-7H2,1-2H3,(H2,24,25,26);3,6-12,26H,2,4-5,13H2,1H3,(H2,23,24,25);3-7,10-11H,8-9H2,1-2H3,(H3,21,22,24,25);3-5,8-9H,6-7,10H2,1-2H3,(H3,20,21,22,23)/b17-14-;;;;;.

What are the key properties of [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate?

[2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate has a molecular weight of 2510.55 g/mol, XLogP of 25.28, 42 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-amino-6-[3-(4-methylsulfonylphenyl)propyl]pyrimidin-4-yl]-6-chlorophenyl]methanol;4-(3-chloro-2-methylphenyl)-6-[3-(4-ethylphenyl)propyl]pyrimidin-2-amine;4-(3-chloro-2-methylphenyl)-6-[(3Z)-3-(fluoromethylidene)-5-(4-fluorophenyl)pentyl]pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]ethyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[2-[(5-methylsulfonyl-2-pyridinyl)oxy]ethyl]pyrimidine-2,4-diamine;methyl 4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethylsulfinylmethyl]benzoate is sourced from PubChem (CID 158305307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).