methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate

C21H28ClFN6O4S — CID 70209322

IUPACmethyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate
SMILESCOC(=O)CNCCS(=O)(=O)NC1CCC(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)CC1
InChIInChI=1S/C21H28ClFN6O4S/c1-33-21(30)12-24-8-9-34(31,32)29-15-4-2-14(3-5-15)27-19-11-20(26-13-25-19)28-16-6-7-18(23)17(22)10-16/h6-7,10-11,13-15,24,29H,2-5,8-9,12H2,1H3,(H2,25,26,27,28)
InChIKeyBLXMQXNLXRNTAQ-UHFFFAOYSA-N
MW515.01 g/mol
LogP2.42
Rot. Bonds11

About methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate

methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate (PubChem CID 70209322) has the molecular formula C21H28ClFN6O4S and a molecular weight of 515.01 g/mol. Its IUPAC name is methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate
PubChem CID70209322
Molecular FormulaC21H28ClFN6O4S
Molecular Weight515.01 g/mol
Exact Mass514.16
IUPAC Namemethyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate
SMILESCOC(=O)CNCCS(=O)(=O)NC1CCC(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)CC1
InChIInChI=1S/C21H28ClFN6O4S/c1-33-21(30)12-24-8-9-34(31,32)29-15-4-2-14(3-5-15)27-19-11-20(26-13-25-19)28-16-6-7-18(23)17(22)10-16/h6-7,10-11,13-15,24,29H,2-5,8-9,12H2,1H3,(H2,25,26,27,28)
InChIKeyBLXMQXNLXRNTAQ-UHFFFAOYSA-N
XLogP2.42
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate with MolForge

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Related Compounds

6-N-(3-chloro-4-fluorophenyl)-4-N-cyclopropylpyrimidine-4,6-diamine
CID 112854795
6-N-(3-chloro-4-fluorophenyl)-4-N-[4-(dimethylamino)cyclohexyl]pyrimidine-4,6-diamine
CID 174482983
4-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]morpholin-2-one
CID 70165183
4-N-(3-chloro-4-fluorophenyl)-6-N-(2-methoxyethyl)pyrimidine-4,6-diamine
CID 112856757
1-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865975
2-[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenoxy]-N-methylacetamide
CID 70186989
methyl 4-[[6-(cyclohexylamino)pyrimidin-4-yl]amino]benzoate
CID 112856307
4-[[6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]cyclohexan-1-one
CID 70345082
1-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112865974
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-1-methylsulfonylcyclopropane-1-carboxamide
CID 42602536
4-[[4-(3-chloro-4-fluoroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]cyclohexane-1-carboxylic acid
CID 142637898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate?
The IUPAC name of methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate (CID 70209322) is methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate.
What is the SMILES notation for methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate?
The canonical SMILES for methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate is COC(=O)CNCCS(=O)(=O)NC1CCC(Nc2cc(Nc3ccc(F)c(Cl)c3)ncn2)CC1.
What is the InChIKey of methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate?
The InChIKey is BLXMQXNLXRNTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN6O4S/c1-33-21(30)12-24-8-9-34(31,32)29-15-4-2-14(3-5-15)27-19-11-20(26-13-25-19)28-16-6-7-18(23)17(22)10-16/h6-7,10-11,13-15,24,29H,2-5,8-9,12H2,1H3,(H2,25,26,27,28).
What are the key properties of methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate?
methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate has a molecular weight of 515.01 g/mol, XLogP of 2.42, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]cyclohexyl]sulfamoyl]ethylamino]acetate is sourced from PubChem (CID 70209322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).