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

C26H38ClFN6O3 — CID 156645911

IUPACtert-butyl 3-[7-chloro-2-[2-ethyl-2-(methylamino)pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCC(CC)(COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1)NC
InChIInChI=1S/C26H38ClFN6O3/c1-7-11-26(8-2,29-6)15-36-23-31-20-18(12-30-21(27)19(20)28)22(32-23)33-13-16-9-10-17(14-33)34(16)24(35)37-25(3,4)5/h12,16-17,29H,7-11,13-15H2,1-6H3
InChIKeyRHUUZLZYEQWQTK-UHFFFAOYSA-N
MW537.08 g/mol
LogP4.95
Rot. Bonds8

About tert-butyl 3-[7-chloro-2-[2-ethyl-2-(methylamino)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-(methylamino)pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 156645911) has the molecular formula C26H38ClFN6O3 and a molecular weight of 537.08 g/mol. Its IUPAC name is tert-butyl 3-[7-chloro-2-[2-ethyl-2-(methylamino)pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-chloro-2-[2-ethyl-2-(methylamino)pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID156645911
Molecular FormulaC26H38ClFN6O3
Molecular Weight537.08 g/mol
Exact Mass536.27
IUPAC Nametert-butyl 3-[7-chloro-2-[2-ethyl-2-(methylamino)pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCCCC(CC)(COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cnc(Cl)c(F)c2n1)NC
InChIInChI=1S/C26H38ClFN6O3/c1-7-11-26(8-2,29-6)15-36-23-31-20-18(12-30-21(27)19(20)28)22(32-23)33-13-16-9-10-17(14-33)34(16)24(35)37-25(3,4)5/h12,16-17,29H,7-11,13-15H2,1-6H3
InChIKeyRHUUZLZYEQWQTK-UHFFFAOYSA-N
XLogP4.95
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.08
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-chloro-2-[2-ethyl-2-(methylamino)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-(methylamino)pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 156645911) is tert-butyl 3-[7-chloro-2-[2-ethyl-2-(methylamino)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-(methylamino)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-(methylamino)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)NC.
What is the InChIKey of tert-butyl 3-[7-chloro-2-[2-ethyl-2-(methylamino)pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is RHUUZLZYEQWQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClFN6O3/c1-7-11-26(8-2,29-6)15-36-23-31-20-18(12-30-21(27)19(20)28)22(32-23)33-13-16-9-10-17(14-33)34(16)24(35)37-25(3,4)5/h12,16-17,29H,7-11,13-15H2,1-6H3.
What are the key properties of tert-butyl 3-[7-chloro-2-[2-ethyl-2-(methylamino)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-(methylamino)pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 537.08 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 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-(methylamino)pentoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 156645911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).