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

IUPACmethyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate
SMILESCOC(=O)c1cc(Nc2ncc(Br)c(Nc3ccc(O)cc3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(C(OC)OC)CC1
InChIInChI=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)
InChIKeyUPAPLSRVEXZGJN-UHFFFAOYSA-N
MW709.62 g/mol
LogP4.46
Rot. Bonds12

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 Namemethyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate
PubChem CID175996939
Molecular FormulaC29H37BrN6O8S
Molecular Weight709.62 g/mol
Exact Mass708.16
IUPAC Namemethyl 5-[[5-bromo-4-[4-hydroxy-2-[methyl(methylsulfonyl)amino]anilino]pyrimidin-2-yl]amino]-2-[4-(dimethoxymethyl)piperidin-1-yl]-4-methoxybenzoate
SMILESCOC(=O)c1cc(Nc2ncc(Br)c(Nc3ccc(O)cc3N(C)S(C)(=O)=O)n2)c(OC)cc1N1CCC(C(OC)OC)CC1
InChIInChI=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)
InChIKeyUPAPLSRVEXZGJN-UHFFFAOYSA-N
XLogP4.46
TPSA164.68 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.62
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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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).