5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

C78H106Cl3N21O15S6 — CID 157127244

About 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 157127244) has the molecular formula C78H106Cl3N21O15S6 and a molecular weight of 1876.60 g/mol. Its IUPAC name is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• PubChem CID: 157127244
• Molecular Formula: C78H106Cl3N21O15S6
• Molecular Weight: 1876.60 g/mol
• Exact Mass: 1873.56
• IUPAC Name: 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CN(S(C)(=O)=O)C1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(S(C)(=O)=O)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c(OC(C)C)cc1C1CN(S(C)(=O)=O)C1
• InChI: InChI=1S/C27H36ClN7O5S2.C26H36ClN7O5S2.C25H34ClN7O5S2/c1-16(2)42(38,39)26-23(15-34(4)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)40-19-6-7-19)18-8-10-35(11-9-18)41(5,36)37;1-15(2)14-41(37,38)25-22(13-33(6)32-25)29-24-20(27)10-28-26(31-24)30-21-8-17(5)19(9-23(21)39-16(3)4)18-11-34(12-18)40(7,35)36;1-14(2)38-22-9-18(17-11-33(12-17)39(7,34)35)16(5)8-20(22)29-25-27-10-19(26)23(30-25)28-21-13-32(6)31-24(21)40(36,37)15(3)4/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32);8-10,13,15-16,18H,11-12,14H2,1-7H3,(H2,28,29,30,31);8-10,13-15,17H,11-12H2,1-7H3,(H2,27,28,29,30)
• InChIKey: AIQMWAKGMJSSKF-UHFFFAOYSA-N
• XLogP: 12.74
• TPSA: 445.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 33
• Rotatable Bonds: 31
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1876.60
LogP ≤ 5	12.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 157127244) is 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CN(S(C)(=O)=O)C1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCN(S(C)(=O)=O)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c(OC(C)C)cc1C1CN(S(C)(=O)=O)C1.

What is the InChIKey of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

The InChIKey is AIQMWAKGMJSSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN7O5S2.C26H36ClN7O5S2.C25H34ClN7O5S2/c1-16(2)42(38,39)26-23(15-34(4)33-26)30-25-21(28)14-29-27(32-25)31-22-12-17(3)20(13-24(22)40-19-6-7-19)18-8-10-35(11-9-18)41(5,36)37;1-15(2)14-41(37,38)25-22(13-33(6)32-25)29-24-20(27)10-28-26(31-24)30-21-8-17(5)19(9-23(21)39-16(3)4)18-11-34(12-18)40(7,35)36;1-14(2)38-22-9-18(17-11-33(12-17)39(7,34)35)16(5)8-20(22)29-25-27-10-19(26)23(30-25)28-21-13-32(6)31-24(21)40(36,37)15(3)4/h12-16,18-19H,6-11H2,1-5H3,(H2,29,30,31,32);8-10,13,15-16,18H,11-12,14H2,1-7H3,(H2,28,29,30,31);8-10,13-15,17H,11-12H2,1-7H3,(H2,27,28,29,30).

What are the key properties of 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine?

5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 1876.60 g/mol, XLogP of 12.74, 31 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-cyclopropyloxy-5-methyl-4-(1-methylsulfonylpiperidin-4-yl)phenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine;5-chloro-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]pyrimidine-2,4-diamine;5-chloro-2-N-[5-methyl-4-(1-methylsulfonylazetidin-3-yl)-2-propan-2-yloxyphenyl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 157127244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).