3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide

C21H22ClFN6O3S — CID 46946396

IUPAC3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c1
InChIInChI=1S/C21H22ClFN6O3S/c1-12(2)25-20(30)13-8-9-15(23)18(10-13)27-21-24-11-14(22)19(28-21)26-16-6-4-5-7-17(16)29-33(3,31)32/h4-12,29H,1-3H3,(H,25,30)(H2,24,26,27,28)
InChIKeyZVUIUFVMTYVOMH-UHFFFAOYSA-N
MW492.96 g/mol
LogP4.27
Rot. Bonds8

About 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide

3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 46946396) has the molecular formula C21H22ClFN6O3S and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
PubChem CID46946396
Molecular FormulaC21H22ClFN6O3S
Molecular Weight492.96 g/mol
Exact Mass492.11
IUPAC Name3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c1
InChIInChI=1S/C21H22ClFN6O3S/c1-12(2)25-20(30)13-8-9-15(23)18(10-13)27-21-24-11-14(22)19(28-21)26-16-6-4-5-7-17(16)29-33(3,31)32/h4-12,29H,1-3H3,(H,25,30)(H2,24,26,27,28)
InChIKeyZVUIUFVMTYVOMH-UHFFFAOYSA-N
XLogP4.27
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide (CID 46946396) is 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(F)c(Nc2ncc(Cl)c(Nc3ccccc3NS(C)(=O)=O)n2)c1.
What is the InChIKey of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is ZVUIUFVMTYVOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O3S/c1-12(2)25-20(30)13-8-9-15(23)18(10-13)27-21-24-11-14(22)19(28-21)26-16-6-4-5-7-17(16)29-33(3,31)32/h4-12,29H,1-3H3,(H,25,30)(H2,24,26,27,28).
What are the key properties of 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide?
3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 492.96 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 46946396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).