N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide

C26H30ClN7O3S — CID 118722230

IUPACN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CC3CN4)c2)ncc1Cl
InChIInChI=1S/C26H30ClN7O3S/c1-16(2)38(36,37)23-9-4-3-8-22(23)32-25-21(27)13-29-26(33-25)31-18-7-5-6-17(10-18)30-24(35)15-34-14-19-11-20(34)12-28-19/h3-10,13,16,19-20,28H,11-12,14-15H2,1-2H3,(H,30,35)(H2,29,31,32,33)
InChIKeyVGPUSZSVCBVTBJ-UHFFFAOYSA-N
MW556.09 g/mol
LogP3.78
Rot. Bonds9

About N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide

N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide (PubChem CID 118722230) has the molecular formula C26H30ClN7O3S and a molecular weight of 556.09 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide
PubChem CID118722230
Molecular FormulaC26H30ClN7O3S
Molecular Weight556.09 g/mol
Exact Mass555.18
IUPAC NameN-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CC3CN4)c2)ncc1Cl
InChIInChI=1S/C26H30ClN7O3S/c1-16(2)38(36,37)23-9-4-3-8-22(23)32-25-21(27)13-29-26(33-25)31-18-7-5-6-17(10-18)30-24(35)15-34-14-19-11-20(34)12-28-19/h3-10,13,16,19-20,28H,11-12,14-15H2,1-2H3,(H,30,35)(H2,29,31,32,33)
InChIKeyVGPUSZSVCBVTBJ-UHFFFAOYSA-N
XLogP3.78
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.09
LogP ≤ 53.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]propanamide
CID 118722213
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-1-[4-(dimethylamino)butanoyl]azetidine-3-carboxamide
CID 118722222
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 118722226
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-[4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]acetamide
CID 118722228
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(5-hydroxy-2-azabicyclo[2.2.1]heptan-2-yl)acetamide
CID 118722232
2-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 118722233
1-[2-[4-[[5-Chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 168279654
1-[2-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]anilino]-2-oxoethyl]-N-[6-(hydroxyamino)-6-oxohexyl]piperidine-4-carboxamide
CID 168289052
Somcl-12-81
CID 77461036
(2S)-2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-3-methylbutanamide
CID 118722214
1-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]cyclopropane-1-carboxamide
CID 118722215
2-amino-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-methylpropanamide
CID 118722216

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide?
The IUPAC name of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide (CID 118722230) is N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide?
The canonical SMILES for N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CC3CN4)c2)ncc1Cl.
What is the InChIKey of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide?
The InChIKey is VGPUSZSVCBVTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O3S/c1-16(2)38(36,37)23-9-4-3-8-22(23)32-25-21(27)13-29-26(33-25)31-18-7-5-6-17(10-18)30-24(35)15-34-14-19-11-20(34)12-28-19/h3-10,13,16,19-20,28H,11-12,14-15H2,1-2H3,(H,30,35)(H2,29,31,32,33).
What are the key properties of N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide?
N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]-2-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide has a molecular weight of 556.09 g/mol, XLogP of 3.78, 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-(2,5-diazabicyclo[2.2.1]heptan-2-yl)acetamide is sourced from PubChem (CID 118722230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).