tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C19H23ClFN5O4S — CID 166535531

IUPACtert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(S(C)(=O)=O)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C19H23ClFN5O4S/c1-19(2,3)30-18(27)26-10-5-6-11(26)9-25(8-10)16-12-7-22-15(20)13(21)14(12)23-17(24-16)31(4,28)29/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeySENICYCOFLPNJB-UHFFFAOYSA-N
MW471.94 g/mol
LogP2.81
Rot. Bonds2

About tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166535531) has the molecular formula C19H23ClFN5O4S and a molecular weight of 471.94 g/mol. Its IUPAC name is tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID166535531
Molecular FormulaC19H23ClFN5O4S
Molecular Weight471.94 g/mol
Exact Mass471.11
IUPAC Nametert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nc(S(C)(=O)=O)nc3c(F)c(Cl)ncc13)C2
InChIInChI=1S/C19H23ClFN5O4S/c1-19(2,3)30-18(27)26-10-5-6-11(26)9-25(8-10)16-12-7-22-15(20)13(21)14(12)23-17(24-16)31(4,28)29/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeySENICYCOFLPNJB-UHFFFAOYSA-N
XLogP2.81
TPSA105.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166535531) is tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[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-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(S(C)(=O)=O)nc3c(F)c(Cl)ncc13)C2.
What is the InChIKey of tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is SENICYCOFLPNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5O4S/c1-19(2,3)30-18(27)26-10-5-6-11(26)9-25(8-10)16-12-7-22-15(20)13(21)14(12)23-17(24-16)31(4,28)29/h7,10-11H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(7-chloro-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 471.94 g/mol, XLogP of 2.81, 2 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-8-fluoro-2-methylsulfonylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166535531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).