tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C28H42ClFN6O3 — CID 156645780

About tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 156645780) has the molecular formula C28H42ClFN6O3 and a molecular weight of 565.13 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 156645780
• Molecular Formula: C28H42ClFN6O3
• Molecular Weight: 565.13 g/mol
• Exact Mass: 564.30
• IUPAC Name: tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCCC(CC)(COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1)N(C)CC
• InChI: InChI=1S/C28H42ClFN6O3/c1-8-13-28(9-2,34(7)10-3)17-38-25-32-22-20(14-31-23(29)21(22)30)24(33-25)35-15-18-11-12-19(16-35)36(18)26(37)39-27(4,5)6/h14,18-19H,8-13,15-17H2,1-7H3
• InChIKey: PXUAODXZXLHEBU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.13
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 156645780) is tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCCC(CC)(COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1)N(C)CC.

What is the InChIKey of tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is PXUAODXZXLHEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42ClFN6O3/c1-8-13-28(9-2,34(7)10-3)17-38-25-32-22-20(14-31-23(29)21(22)30)24(33-25)35-15-18-11-12-19(16-35)36(18)26(37)39-27(4,5)6/h14,18-19H,8-13,15-17H2,1-7H3.

What are the key properties of tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 565.13 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-chloro-2-[2-ethyl-2-[ethyl(methyl)amino]pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 156645780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).