[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate

C33H38N8O4 — CID 168741185

About [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate

[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate (PubChem CID 168741185) has the molecular formula C33H38N8O4 and a molecular weight of 613.74 g/mol. Its IUPAC name is [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate
• PubChem CID: 168741185
• Molecular Formula: C33H38N8O4
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.32
• IUPAC Name: [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate
• SMILES: [2H]C([2H])([2H])n1cc(-c2nc(Nc3cc(NC(=O)C=C)c(N4C[C@H]5CN(C)C[C@H]5C4)cc3OC)ncc2OC(=O)N(C)C)c2ccccc21
• InChI: InChI=1S/C33H38N8O4/c1-7-30(42)35-24-12-25(28(44-6)13-27(24)41-17-20-15-39(4)16-21(20)18-41)36-32-34-14-29(45-33(43)38(2)3)31(37-32)23-19-40(5)26-11-9-8-10-22(23)26/h7-14,19-21H,1,15-18H2,2-6H3,(H,35,42)(H,34,36,37)/t20-,21+/i5D3
• InChIKey: FHUGNDOINWNSCV-GRXHFABDSA-N
• XLogP: 4.57
• TPSA: 117.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate?

The IUPAC name of [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate (CID 168741185) is [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate?

The canonical SMILES for [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate is [2H]C([2H])([2H])n1cc(-c2nc(Nc3cc(NC(=O)C=C)c(N4C[C@H]5CN(C)C[C@H]5C4)cc3OC)ncc2OC(=O)N(C)C)c2ccccc21.

What is the InChIKey of [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate?

The InChIKey is FHUGNDOINWNSCV-GRXHFABDSA-N. The full InChI is InChI=1S/C33H38N8O4/c1-7-30(42)35-24-12-25(28(44-6)13-27(24)41-17-20-15-39(4)16-21(20)18-41)36-32-34-14-29(45-33(43)38(2)3)31(37-32)23-19-40(5)26-11-9-8-10-22(23)26/h7-14,19-21H,1,15-18H2,2-6H3,(H,35,42)(H,34,36,37)/t20-,21+/i5D3.

What are the key properties of [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate?

[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate has a molecular weight of 613.74 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-[1-(trideuteriomethyl)indol-3-yl]pyrimidin-5-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 168741185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).