[(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

C24H28ClN7O3S2 — CID 118713275

IUPAC[(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
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)cs2)ncc1Cl
InChIInChI=1S/C24H28ClN7O3S2/c1-14(2)37(34,35)20-7-5-4-6-18(20)27-21-17(25)8-26-23(29-21)30-24-28-19(13-36-24)22(33)32-11-15-9-31(3)10-16(15)12-32/h4-8,13-16H,9-12H2,1-3H3,(H2,26,27,28,29,30)/t15-,16+
InChIKeyXZYQPHVVZVZMNA-IYBDPMFKSA-N
MW562.12 g/mol
LogP3.89
Rot. Bonds7

About [(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

[(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 (PubChem CID 118713275) has the molecular formula C24H28ClN7O3S2 and a molecular weight of 562.12 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID118713275
Molecular FormulaC24H28ClN7O3S2
Molecular Weight562.12 g/mol
Exact Mass561.14
IUPAC Name[(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
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)cs2)ncc1Cl
InChIInChI=1S/C24H28ClN7O3S2/c1-14(2)37(34,35)20-7-5-4-6-18(20)27-21-17(25)8-26-23(29-21)30-24-28-19(13-36-24)22(33)32-11-15-9-31(3)10-16(15)12-32/h4-8,13-16H,9-12H2,1-3H3,(H2,26,27,28,29,30)/t15-,16+
InChIKeyXZYQPHVVZVZMNA-IYBDPMFKSA-N
XLogP3.89
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.12
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(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 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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2nc(C(=O)N3C[C@H]4CN(C)C[C@H]4C3)cs2)ncc1Cl.
What is the InChIKey of [(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?
The InChIKey is XZYQPHVVZVZMNA-IYBDPMFKSA-N. The full InChI is InChI=1S/C24H28ClN7O3S2/c1-14(2)37(34,35)20-7-5-4-6-18(20)27-21-17(25)8-26-23(29-21)30-24-28-19(13-36-24)22(33)32-11-15-9-31(3)10-16(15)12-32/h4-8,13-16H,9-12H2,1-3H3,(H2,26,27,28,29,30)/t15-,16+.
What are the key properties of [(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?
[(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 has a molecular weight of 562.12 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 118713275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).