N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide

C25H30ClN7O3S — CID 118722225

IUPACN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCNCC3)c2)ncc1Cl
InChIInChI=1S/C25H30ClN7O3S/c1-17(2)37(35,36)22-9-4-3-8-21(22)31-24-20(26)15-28-25(32-24)30-19-7-5-6-18(14-19)29-23(34)16-33-12-10-27-11-13-33/h3-9,14-15,17,27H,10-13,16H2,1-2H3,(H,29,34)(H2,28,30,31,32)
InChIKeyVUPKYIDSZYTBHB-UHFFFAOYSA-N
MW544.08 g/mol
LogP3.64
Rot. Bonds9

About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide (PubChem CID 118722225) has the molecular formula C25H30ClN7O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
PubChem CID118722225
Molecular FormulaC25H30ClN7O3S
Molecular Weight544.08 g/mol
Exact Mass543.18
IUPAC NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCNCC3)c2)ncc1Cl
InChIInChI=1S/C25H30ClN7O3S/c1-17(2)37(35,36)22-9-4-3-8-21(22)31-24-20(26)15-28-25(32-24)30-19-7-5-6-18(14-19)29-23(34)16-33-12-10-27-11-13-33/h3-9,14-15,17,27H,10-13,16H2,1-2H3,(H,29,34)(H2,28,30,31,32)
InChIKeyVUPKYIDSZYTBHB-UHFFFAOYSA-N
XLogP3.64
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.08
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide 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 N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide (CID 118722225) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCNCC3)c2)ncc1Cl.
What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide?
The InChIKey is VUPKYIDSZYTBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN7O3S/c1-17(2)37(35,36)22-9-4-3-8-21(22)31-24-20(26)15-28-25(32-24)30-19-7-5-6-18(14-19)29-23(34)16-33-12-10-27-11-13-33/h3-9,14-15,17,27H,10-13,16H2,1-2H3,(H,29,34)(H2,28,30,31,32).
What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide?
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide has a molecular weight of 544.08 g/mol, XLogP of 3.64, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-piperazin-1-ylacetamide is sourced from PubChem (CID 118722225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).