5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide

C95H92Cl3F4N27O8S — CID 160648056

About 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide

5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide (PubChem CID 160648056) has the molecular formula C95H92Cl3F4N27O8S and a molecular weight of 1954.38 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
• PubChem CID: 160648056
• Molecular Formula: C95H92Cl3F4N27O8S
• Molecular Weight: 1954.38 g/mol
• Exact Mass: 1951.63
• IUPAC Name: 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CNC(=O)c1cccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)c1.COc1cc(-c2cccc(S(C)(=O)=O)c2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1
• InChI: InChI=1S/C25H24F3N7O2.C24H24ClN7O2.C23H21ClFN7O.C23H23ClN6O3S/c1-13-9-19(20(37-4)11-17(13)15-5-7-16(8-6-15)23(36)29-3)31-24-30-12-18(25(26,27)28)22(33-24)32-21-10-14(2)34-35-21;1-13-8-19(20(34-4)11-17(13)15-6-5-7-16(10-15)23(33)26-3)28-24-27-12-18(25)22(30-24)29-21-9-14(2)31-32-21;1-12-8-19(18(25)10-16(12)14-4-6-15(7-5-14)22(33)26-3)28-23-27-11-17(24)21(30-23)29-20-9-13(2)31-32-20;1-13-8-19(20(33-3)11-17(13)15-6-5-7-16(10-15)34(4,31)32)26-23-25-12-18(24)22(28-23)27-21-9-14(2)29-30-21/h5-12H,1-4H3,(H,29,36)(H3,30,31,32,33,34,35);5-12H,1-4H3,(H,26,33)(H3,27,28,29,30,31,32);4-11H,1-3H3,(H,26,33)(H3,27,28,29,30,31,32);5-12H,1-4H3,(H3,25,26,27,28,29,30)
• InChIKey: RKAYVKWTBKWSEH-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 463.21 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1954.38
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?

The IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide (CID 160648056) is 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide.

What is the SMILES notation for 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?

The canonical SMILES for 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CNC(=O)c1ccc(-c2cc(OC)c(Nc3ncc(C(F)(F)F)c(Nc4cc(C)[nH]n4)n3)cc2C)cc1.CNC(=O)c1cccc(-c2cc(OC)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)c1.COc1cc(-c2cccc(S(C)(=O)=O)c2)c(C)cc1Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1.

What is the InChIKey of 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?

The InChIKey is RKAYVKWTBKWSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O2.C24H24ClN7O2.C23H21ClFN7O.C23H23ClN6O3S/c1-13-9-19(20(37-4)11-17(13)15-5-7-16(8-6-15)23(36)29-3)31-24-30-12-18(25(26,27)28)22(33-24)32-21-10-14(2)34-35-21;1-13-8-19(20(34-4)11-17(13)15-6-5-7-16(10-15)23(33)26-3)28-24-27-12-18(25)22(30-24)29-21-9-14(2)31-32-21;1-12-8-19(18(25)10-16(12)14-4-6-15(7-5-14)22(33)26-3)28-23-27-11-17(24)21(30-23)29-20-9-13(2)31-32-20;1-13-8-19(20(33-3)11-17(13)15-6-5-7-16(10-15)34(4,31)32)26-23-25-12-18(24)22(28-23)27-21-9-14(2)29-30-21/h5-12H,1-4H3,(H,29,36)(H3,30,31,32,33,34,35);5-12H,1-4H3,(H,26,33)(H3,27,28,29,30,31,32);4-11H,1-3H3,(H,26,33)(H3,27,28,29,30,31,32);5-12H,1-4H3,(H3,25,26,27,28,29,30).

What are the key properties of 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?

5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide has a molecular weight of 1954.38 g/mol, XLogP of 20.51, 27 rotatable bonds, 15 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-methoxy-5-methyl-4-(3-methylsulfonylphenyl)phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]-N-methylbenzamide;3-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]-N-methylbenzamide;4-[5-methoxy-2-methyl-4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide is sourced from PubChem (CID 160648056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).