tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C23H23ClFN5O3 — CID 166539306

IUPACtert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Oc3cccc(Cl)c3F)c2n1
InChIInChI=1S/C23H23ClFN5O3/c1-23(2,3)33-22(31)30-11-13-9-14(30)10-29(13)18-8-7-16-20(28-18)21(27-12-26-16)32-17-6-4-5-15(24)19(17)25/h4-8,12-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyHIXPRKVPVJHEBW-KBPBESRZSA-N
MW471.92 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 166539306) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID166539306
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC Nametert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Oc3cccc(Cl)c3F)c2n1
InChIInChI=1S/C23H23ClFN5O3/c1-23(2,3)33-22(31)30-11-13-9-14(30)10-29(13)18-8-7-16-20(28-18)21(27-12-26-16)32-17-6-4-5-15(24)19(17)25/h4-8,12-14H,9-11H2,1-3H3/t13-,14-/m0/s1
InChIKeyHIXPRKVPVJHEBW-KBPBESRZSA-N
XLogP4.81
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538868
tert-butyl (1S,4S)-5-[4-(2-fluoro-3-methylanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538955
tert-butyl (1S,4S)-5-[4-(3-bromo-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166539609
tert-butyl (1S,4S)-5-[4-[3-chloro-2-fluoro-4-(3-methyloxetan-3-yl)oxyanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166538781
tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166539290
tert-butyl (1S,4S)-5-[4-[3-chloro-4-(1-cyanocyclopropyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166539935
1-[(1R,4R)-5-[4-(3-chloro-2-fluoroanilino)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 166538582
tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl (1R,4R)-5-[4-[3-chloro-4-(2,2-difluoroethyl)-2-fluoroanilino]pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 166540023
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 166539306) is tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc2ncnc(Oc3cccc(Cl)c3F)c2n1.
What is the InChIKey of tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HIXPRKVPVJHEBW-KBPBESRZSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-23(2,3)33-22(31)30-11-13-9-14(30)10-29(13)18-8-7-16-20(28-18)21(27-12-26-16)32-17-6-4-5-15(24)19(17)25/h4-8,12-14H,9-11H2,1-3H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 471.92 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[4-(3-chloro-2-fluorophenoxy)pyrido[3,2-d]pyrimidin-6-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 166539306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).