5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide

C46H54Cl2N10O7S2 — CID 162104197

About 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide

5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide (PubChem CID 162104197) has the molecular formula C46H54Cl2N10O7S2 and a molecular weight of 994.04 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide.

Molecular Properties

• Compound Name: 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide
• PubChem CID: 162104197
• Molecular Formula: C46H54Cl2N10O7S2
• Molecular Weight: 994.04 g/mol
• Exact Mass: 992.30
• IUPAC Name: 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide
• SMILES: CNCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C.COc1cc(CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
• InChI: InChI=1S/C23H26ClN5O4S.C23H28ClN5O3S/c1-14(2)34(31,32)21-8-6-5-7-18(21)27-22-17(24)12-26-23(29-22)28-19-9-15(3)16(11-25-13-30)10-20(19)33-4;1-14(2)33(30,31)21-9-7-6-8-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15(3)16(12-25-4)11-20(19)32-5/h5-10,12-14H,11H2,1-4H3,(H,25,30)(H2,26,27,28,29);6-11,13-14,25H,12H2,1-5H3,(H2,26,27,28,29)
• InChIKey: ZFHCEYIMZFJQKV-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 227.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	994.04
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide?

The IUPAC name of 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide (CID 162104197) is 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide.

What is the SMILES notation for 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide?

The canonical SMILES for 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide is CNCc1cc(OC)c(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)cc1C.COc1cc(CNC=O)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.

What is the InChIKey of 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide?

The InChIKey is ZFHCEYIMZFJQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O4S.C23H28ClN5O3S/c1-14(2)34(31,32)21-8-6-5-7-18(21)27-22-17(24)12-26-23(29-22)28-19-9-15(3)16(11-25-13-30)10-20(19)33-4;1-14(2)33(30,31)21-9-7-6-8-18(21)27-22-17(24)13-26-23(29-22)28-19-10-15(3)16(12-25-4)11-20(19)32-5/h5-10,12-14H,11H2,1-4H3,(H,25,30)(H2,26,27,28,29);6-11,13-14,25H,12H2,1-5H3,(H2,26,27,28,29).

What are the key properties of 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide?

5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide has a molecular weight of 994.04 g/mol, XLogP of 9.20, 19 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[2-methoxy-5-methyl-4-(methylaminomethyl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine;N-[[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]methyl]formamide is sourced from PubChem (CID 162104197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).