methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate

C29H37BrN6O8S — CID 175996939

About methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate

methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate (PubChem CID 175996939) has the molecular formula C29H37BrN6O8S and a molecular weight of 709.62 g/mol. Its IUPAC name is methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate.

Molecular Properties

• Compound Name: methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate
• PubChem CID: 175996939
• Molecular Formula: C29H37BrN6O8S
• Molecular Weight: 709.62 g/mol
• Exact Mass: 708.16
• IUPAC Name: methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate
• SMILES: COC(=O)c1cc(Nc2ncc(Br)c(Nc3ccc(O)cc3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(C(OC)OC)CC1
• InChI: InChI=1S/C29H37BrN6O8S/c1-35(45(6,39)40)24-13-18(37)7-8-21(24)32-26-20(30)16-31-29(34-26)33-22-14-19(27(38)42-3)23(15-25(22)41-2)36-11-9-17(10-12-36)28(43-4)44-5/h7-8,13-17,28,37H,9-12H2,1-6H3,(H2,31,32,33,34)
• InChIKey: UPAPLSRVEXZGJN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 164.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.62
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate?

The IUPAC name of methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate (CID 175996939) is methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate.

What is the SMILES notation for methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate?

The canonical SMILES for methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate is COC(=O)c1cc(Nc2ncc(Br)c(Nc3ccc(O)cc3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(C(OC)OC)CC1.

What is the InChIKey of methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate?

The InChIKey is UPAPLSRVEXZGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrN6O8S/c1-35(45(6,39)40)24-13-18(37)7-8-21(24)32-26-20(30)16-31-29(34-26)33-22-14-19(27(38)42-3)23(15-25(22)41-2)36-11-9-17(10-12-36)28(43-4)44-5/h7-8,13-17,28,37H,9-12H2,1-6H3,(H2,31,32,33,34).

What are the key properties of methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate?

methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate has a molecular weight of 709.62 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate is sourced from PubChem (CID 175996939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).