2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile

C27H36N8O2 — CID 155269814

About 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile

2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile (PubChem CID 155269814) has the molecular formula C27H36N8O2 and a molecular weight of 504.64 g/mol. Its IUPAC name is 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile
• PubChem CID: 155269814
• Molecular Formula: C27H36N8O2
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.30
• IUPAC Name: 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile
• SMILES: CCc1cc(N2CCN3CCC[C@@H]3C2)ccc1Nc1ncc(C#N)c(NCCCN2CCCOC2=O)n1
• InChI: InChI=1S/C27H36N8O2/c1-2-20-16-22(35-14-13-33-10-3-6-23(33)19-35)7-8-24(20)31-26-30-18-21(17-28)25(32-26)29-9-4-11-34-12-5-15-37-27(34)36/h7-8,16,18,23H,2-6,9-15,19H2,1H3,(H2,29,30,31,32)/t23-/m1/s1
• InChIKey: MJMFMAXWXXYSCV-HSZRJFAPSA-N
• XLogP: 3.58
• TPSA: 109.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile?

The IUPAC name of 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile (CID 155269814) is 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile.

What is the SMILES notation for 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile?

The canonical SMILES for 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile is CCc1cc(N2CCN3CCC[C@@H]3C2)ccc1Nc1ncc(C#N)c(NCCCN2CCCOC2=O)n1.

What is the InChIKey of 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile?

The InChIKey is MJMFMAXWXXYSCV-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H36N8O2/c1-2-20-16-22(35-14-13-33-10-3-6-23(33)19-35)7-8-24(20)31-26-30-18-21(17-28)25(32-26)29-9-4-11-34-12-5-15-37-27(34)36/h7-8,16,18,23H,2-6,9-15,19H2,1H3,(H2,29,30,31,32)/t23-/m1/s1.

What are the key properties of 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile?

2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile has a molecular weight of 504.64 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155269814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).