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

C27H32ClN7O3S — CID 118722233

IUPAC2-(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
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCC4CNCC43)c2)ncc1Cl
InChIInChI=1S/C27H32ClN7O3S/c1-17(2)39(37,38)24-9-4-3-8-22(24)33-26-21(28)14-30-27(34-26)32-20-7-5-6-19(12-20)31-25(36)16-35-11-10-18-13-29-15-23(18)35/h3-9,12,14,17-18,23,29H,10-11,13,15-16H2,1-2H3,(H,31,36)(H2,30,32,33,34)
InChIKeyHVZHUYCJAOSSBB-UHFFFAOYSA-N
MW570.12 g/mol
LogP4.03
Rot. Bonds9

About 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

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 (PubChem CID 118722233) has the molecular formula C27H32ClN7O3S and a molecular weight of 570.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID118722233
Molecular FormulaC27H32ClN7O3S
Molecular Weight570.12 g/mol
Exact Mass569.20
IUPAC Name2-(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
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCC4CNCC43)c2)ncc1Cl
InChIInChI=1S/C27H32ClN7O3S/c1-17(2)39(37,38)24-9-4-3-8-22(24)33-26-21(28)14-30-27(34-26)32-20-7-5-6-19(12-20)31-25(36)16-35-11-10-18-13-29-15-23(18)35/h3-9,12,14,17-18,23,29H,10-11,13,15-16H2,1-2H3,(H,31,36)(H2,30,32,33,34)
InChIKeyHVZHUYCJAOSSBB-UHFFFAOYSA-N
XLogP4.03
TPSA128.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.12
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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
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
[(3aR,6aS)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-1,3-thiazol-4-yl]methanone
CID 118713275
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CCC4CNCC43)c2)ncc1Cl.
What is the InChIKey of 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?
The InChIKey is HVZHUYCJAOSSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3S/c1-17(2)39(37,38)24-9-4-3-8-22(24)33-26-21(28)14-30-27(34-26)32-20-7-5-6-19(12-20)31-25(36)16-35-11-10-18-13-29-15-23(18)35/h3-9,12,14,17-18,23,29H,10-11,13,15-16H2,1-2H3,(H,31,36)(H2,30,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 570.12 g/mol, XLogP of 4.03, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118722233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).