5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

C93H120Cl3F6N15O13S4 — CID 158798287

About 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol

5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (PubChem CID 158798287) has the molecular formula C93H120Cl3F6N15O13S4 and a molecular weight of 2004.69 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 158798287
• Molecular Formula: C93H120Cl3F6N15O13S4
• Molecular Weight: 2004.69 g/mol
• Exact Mass: 2001.70
• IUPAC Name: 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCS(C)(=O)=O)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C[C@@H](O)C(F)(F)F)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C[C@H](O)C(F)(F)F)CC1
• InChI: InChI=1S/2C31H39ClF3N5O4S.C31H42ClN5O5S2/c2*1-18(2)44-26-15-22(21-10-12-40(13-11-21)17-28(41)31(33,34)35)20(5)14-25(26)38-30-36-16-23(32)29(39-30)37-24-8-6-7-9-27(24)45(42,43)19(3)4;1-20(2)42-28-18-24(23-11-13-37(14-12-23)15-16-43(6,38)39)22(5)17-27(28)35-31-33-19-25(32)30(36-31)34-26-9-7-8-10-29(26)44(40,41)21(3)4/h2*6-9,14-16,18-19,21,28,41H,10-13,17H2,1-5H3,(H2,36,37,38,39);7-10,17-21,23H,11-16H2,1-6H3,(H2,33,34,35,36)/t2*28-;/m10./s1
• InChIKey: ITDJLKNFRCNLQI-CQNCUMRCSA-N
• XLogP: 20.11
• TPSA: 363.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2004.69
LogP ≤ 5	20.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?

The IUPAC name of 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol (CID 158798287) is 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol.

What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?

The canonical SMILES for 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCS(C)(=O)=O)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C[C@@H](O)C(F)(F)F)CC1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C[C@H](O)C(F)(F)F)CC1.

What is the InChIKey of 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?

The InChIKey is ITDJLKNFRCNLQI-CQNCUMRCSA-N. The full InChI is InChI=1S/2C31H39ClF3N5O4S.C31H42ClN5O5S2/c2*1-18(2)44-26-15-22(21-10-12-40(13-11-21)17-28(41)31(33,34)35)20(5)14-25(26)38-30-36-16-23(32)29(39-30)37-24-8-6-7-9-27(24)45(42,43)19(3)4;1-20(2)42-28-18-24(23-11-13-37(14-12-23)15-16-43(6,38)39)22(5)17-27(28)35-31-33-19-25(32)30(36-31)34-26-9-7-8-10-29(26)44(40,41)21(3)4/h2*6-9,14-16,18-19,21,28,41H,10-13,17H2,1-5H3,(H2,36,37,38,39);7-10,17-21,23H,11-16H2,1-6H3,(H2,33,34,35,36)/t2*28-;/m10./s1.

What are the key properties of 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol?

5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 2004.69 g/mol, XLogP of 20.11, 34 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[5-methyl-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;(2S)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol;(2R)-3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 158798287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).