5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone

C94H111Cl3N20O14S3 — CID 158126850

About 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone

5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 158126850) has the molecular formula C94H111Cl3N20O14S3 and a molecular weight of 1947.61 g/mol. Its IUPAC name is 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone
• PubChem CID: 158126850
• Molecular Formula: C94H111Cl3N20O14S3
• Molecular Weight: 1947.61 g/mol
• Exact Mass: 1944.68
• IUPAC Name: 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone
• SMILES: CCN1CCN(C(=O)c2cc(-c3cc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c(OC(C)C)cc3C)on2)CC1.CONC(=O)c1cc(-c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC(C)C)cc2C)on1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1ccc(N2CCN(C)CC2)nc1
• InChI: InChI=1S/C33H40ClN7O5S.C33H40ClN7O3S.C28H31ClN6O6S/c1-7-40-12-14-41(15-13-40)32(42)27-18-28(46-39-27)23-17-26(29(16-22(23)6)45-20(2)3)37-33-35-19-24(34)31(38-33)36-25-10-8-9-11-30(25)47(43,44)21(4)5;1-21(2)44-29-18-25(24-11-12-31(35-19-24)41-15-13-40(6)14-16-41)23(5)17-28(29)38-33-36-20-26(34)32(39-33)37-27-9-7-8-10-30(27)45(42,43)22(3)4;1-15(2)40-24-11-17(5)18(23-13-22(34-41-23)27(36)35-39-6)12-21(24)32-28-30-14-19(29)26(33-28)31-20-9-7-8-10-25(20)42(37,38)16(3)4/h8-11,16-21H,7,12-15H2,1-6H3,(H2,35,36,37,38);7-12,17-22H,13-16H2,1-6H3,(H2,36,37,38,39);7-16H,1-6H3,(H,35,36)(H2,30,31,32,33)
• InChIKey: FSGZOOFDLZJBOR-UHFFFAOYSA-N
• XLogP: 18.88
• TPSA: 412.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1947.61
LogP ≤ 5	18.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone?

The IUPAC name of 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone (CID 158126850) is 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone.

What is the SMILES notation for 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone?

The canonical SMILES for 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(-c3cc(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)c(OC(C)C)cc3C)on2)CC1.CONC(=O)c1cc(-c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)c(OC(C)C)cc2C)on1.Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1-c1ccc(N2CCN(C)CC2)nc1.

What is the InChIKey of 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone?

The InChIKey is FSGZOOFDLZJBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN7O5S.C33H40ClN7O3S.C28H31ClN6O6S/c1-7-40-12-14-41(15-13-40)32(42)27-18-28(46-39-27)23-17-26(29(16-22(23)6)45-20(2)3)37-33-35-19-24(34)31(38-33)36-25-10-8-9-11-30(25)47(43,44)21(4)5;1-21(2)44-29-18-25(24-11-12-31(35-19-24)41-15-13-40(6)14-16-41)23(5)17-28(29)38-33-36-20-26(34)32(39-33)37-27-9-7-8-10-30(27)45(42,43)22(3)4;1-15(2)40-24-11-17(5)18(23-13-22(34-41-23)27(36)35-39-6)12-21(24)32-28-30-14-19(29)26(33-28)31-20-9-7-8-10-25(20)42(37,38)16(3)4/h8-11,16-21H,7,12-15H2,1-6H3,(H2,35,36,37,38);7-12,17-22H,13-16H2,1-6H3,(H2,36,37,38,39);7-16H,1-6H3,(H,35,36)(H2,30,31,32,33).

What are the key properties of 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone?

5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 1947.61 g/mol, XLogP of 18.88, 32 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[5-methyl-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-N-methoxy-1,2-oxazole-3-carboxamide;[5-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-4-propan-2-yloxyphenyl]-1,2-oxazol-3-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 158126850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).