2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

C25H22ClFN6O4S — CID 132576332

IUPAC2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(OC)c2)ncc1Cl
InChIInChI=1S/C25H22ClFN6O4S/c1-28-24(34)18-5-3-4-6-20(18)31-23-19(26)14-29-25(32-23)30-16-9-12-21(22(13-16)37-2)33-38(35,36)17-10-7-15(27)8-11-17/h3-14,33H,1-2H3,(H,28,34)(H2,29,30,31,32)
InChIKeyAFOUHBZWCRGOQQ-UHFFFAOYSA-N
MW557.01 g/mol
LogP4.93
Rot. Bonds9

About 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 132576332) has the molecular formula C25H22ClFN6O4S and a molecular weight of 557.01 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID132576332
Molecular FormulaC25H22ClFN6O4S
Molecular Weight557.01 g/mol
Exact Mass556.11
IUPAC Name2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(OC)c2)ncc1Cl
InChIInChI=1S/C25H22ClFN6O4S/c1-28-24(34)18-5-3-4-6-20(18)31-23-19(26)14-29-25(32-23)30-16-9-12-21(22(13-16)37-2)33-38(35,36)17-10-7-15(27)8-11-17/h3-14,33H,1-2H3,(H,28,34)(H2,29,30,31,32)
InChIKeyAFOUHBZWCRGOQQ-UHFFFAOYSA-N
XLogP4.93
TPSA134.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 132576332) is 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)c(OC)c2)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is AFOUHBZWCRGOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN6O4S/c1-28-24(34)18-5-3-4-6-20(18)31-23-19(26)14-29-25(32-23)30-16-9-12-21(22(13-16)37-2)33-38(35,36)17-10-7-15(27)8-11-17/h3-14,33H,1-2H3,(H,28,34)(H2,29,30,31,32).
What are the key properties of 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 557.01 g/mol, XLogP of 4.93, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[(4-fluorophenyl)sulfonylamino]-3-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 132576332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).