1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea

C26H38F2N10O4 — CID 178146974

About 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea

1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea (PubChem CID 178146974) has the molecular formula C26H38F2N10O4 and a molecular weight of 592.65 g/mol. Its IUPAC name is 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea
• PubChem CID: 178146974
• Molecular Formula: C26H38F2N10O4
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.30
• IUPAC Name: 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea
• SMILES: CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC)n3)CCC2(F)F)cn1.O=COC1CC2CNCCN2C1
• InChI: InChI=1S/C18H24F2N8O2.C8H14N2O2/c1-4-30-15-10-23-14(9-24-15)26-17(29)27(3)12-11-28(8-6-18(12,19)20)16-22-7-5-13(21-2)25-16;11-6-12-8-3-7-4-9-1-2-10(7)5-8/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,21,22,25)(H,23,26,29);6-9H,1-5H2
• InChIKey: YZDFROHXMJIYTF-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 149.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea?

The IUPAC name of 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea (CID 178146974) is 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea.

What is the SMILES notation for 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea?

The canonical SMILES for 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea is CCOc1cnc(NC(=O)N(C)C2CN(c3nccc(NC)n3)CCC2(F)F)cn1.O=COC1CC2CNCCN2C1.

What is the InChIKey of 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea?

The InChIKey is YZDFROHXMJIYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N8O2.C8H14N2O2/c1-4-30-15-10-23-14(9-24-15)26-17(29)27(3)12-11-28(8-6-18(12,19)20)16-22-7-5-13(21-2)25-16;11-6-12-8-3-7-4-9-1-2-10(7)5-8/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,21,22,25)(H,23,26,29);6-9H,1-5H2.

What are the key properties of 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea?

1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea has a molecular weight of 592.65 g/mol, XLogP of 1.29, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-yl formate;1-[4,4-difluoro-1-[4-(methylamino)pyrimidin-2-yl]piperidin-3-yl]-3-(5-ethoxypyrazin-2-yl)-1-methylurea is sourced from PubChem (CID 178146974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).