2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide

C27H32ClN7O3S — CID 118722234

IUPAC2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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)CN3CC4CNCC4C3)c2)ncc1Cl
InChIInChI=1S/C27H32ClN7O3S/c1-17(2)39(37,38)24-9-4-3-8-23(24)33-26-22(28)13-30-27(34-26)32-21-7-5-6-20(10-21)31-25(36)16-35-14-18-11-29-12-19(18)15-35/h3-10,13,17-19,29H,11-12,14-16H2,1-2H3,(H,31,36)(H2,30,32,33,34)
InChIKeyWYRLDZNQPSAQEB-UHFFFAOYSA-N
MW570.12 g/mol
LogP3.89
Rot. Bonds9

About 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide

2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 118722234) has the molecular formula C27H32ClN7O3S and a molecular weight of 570.12 g/mol. Its IUPAC name is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID118722234
Molecular FormulaC27H32ClN7O3S
Molecular Weight570.12 g/mol
Exact Mass569.20
IUPAC Name2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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)CN3CC4CNCC4C3)c2)ncc1Cl
InChIInChI=1S/C27H32ClN7O3S/c1-17(2)39(37,38)24-9-4-3-8-23(24)33-26-22(28)13-30-27(34-26)32-21-7-5-6-20(10-21)31-25(36)16-35-14-18-11-29-12-19(18)15-35/h3-10,13,17-19,29H,11-12,14-16H2,1-2H3,(H,31,36)(H2,30,32,33,34)
InChIKeyWYRLDZNQPSAQEB-UHFFFAOYSA-N
XLogP3.89
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 ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide (CID 118722234) is 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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)CN3CC4CNCC4C3)c2)ncc1Cl.
What is the InChIKey of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is WYRLDZNQPSAQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN7O3S/c1-17(2)39(37,38)24-9-4-3-8-23(24)33-26-22(28)13-30-27(34-26)32-21-7-5-6-20(10-21)31-25(36)16-35-14-18-11-29-12-19(18)15-35/h3-10,13,17-19,29H,11-12,14-16H2,1-2H3,(H,31,36)(H2,30,32,33,34).
What are the key properties of 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide?
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-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 3.89, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-[3-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 118722234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).