tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane

C27H40ClFN6O4 — CID 169255750

About tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane

tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane (PubChem CID 169255750) has the molecular formula C27H40ClFN6O4 and a molecular weight of 567.11 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
• PubChem CID: 169255750
• Molecular Formula: C27H40ClFN6O4
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.28
• IUPAC Name: tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane
• SMILES: CC.COc1nc(Cl)c(F)c2nc(OCC34CCCN3CCC4)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c12
• InChI: InChI=1S/C25H34ClFN6O4.C2H6/c1-24(2,3)37-23(34)32-13-11-31(12-14-32)20-16-18(17(27)19(26)29-21(16)35-4)28-22(30-20)36-15-25-7-5-9-33(25)10-6-8-25;1-2/h5-15H2,1-4H3;1-2H3
• InChIKey: CNTYMBMEGJBTPK-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 93.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane?

The IUPAC name of tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane (CID 169255750) is tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane.

What is the SMILES notation for tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane?

The canonical SMILES for tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane is CC.COc1nc(Cl)c(F)c2nc(OCC34CCCN3CCC4)nc(N3CCN(C(=O)OC(C)(C)C)CC3)c12.

What is the InChIKey of tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane?

The InChIKey is CNTYMBMEGJBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClFN6O4.C2H6/c1-24(2,3)37-23(34)32-13-11-31(12-14-32)20-16-18(17(27)19(26)29-21(16)35-4)28-22(30-20)36-15-25-7-5-9-33(25)10-6-8-25;1-2/h5-15H2,1-4H3;1-2H3.

What are the key properties of tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane?

tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane has a molecular weight of 567.11 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 169255750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).