tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C23H25ClFN5O4 — CID 138980599

IUPACtert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COC[C@@H](C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1F
InChIInChI=1S/C23H25ClFN5O4/c1-23(2,3)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(25)20(27-12-28-21)29-17-5-4-13(7-26)6-16(17)24/h4-6,12,14-15,19H,8-11H2,1-3H3,(H,27,28,29)/t14-,15?,19?/m1/s1
InChIKeyZOVKQMWBPADWEI-TZGCNFNXSA-N
MW489.94 g/mol
LogP4.15
Rot. Bonds4

About tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 138980599) has the molecular formula C23H25ClFN5O4 and a molecular weight of 489.94 g/mol. Its IUPAC name is tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID138980599
Molecular FormulaC23H25ClFN5O4
Molecular Weight489.94 g/mol
Exact Mass489.16
IUPAC Nametert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COC[C@@H](C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1F
InChIInChI=1S/C23H25ClFN5O4/c1-23(2,3)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(25)20(27-12-28-21)29-17-5-4-13(7-26)6-16(17)24/h4-6,12,14-15,19H,8-11H2,1-3H3,(H,27,28,29)/t14-,15?,19?/m1/s1
InChIKeyZOVKQMWBPADWEI-TZGCNFNXSA-N
XLogP4.15
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 138980599) is tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2COC[C@@H](C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1F.
What is the InChIKey of tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is ZOVKQMWBPADWEI-TZGCNFNXSA-N. The full InChI is InChI=1S/C23H25ClFN5O4/c1-23(2,3)34-22(31)30-8-14-10-32-11-15(9-30)19(14)33-21-18(25)20(27-12-28-21)29-17-5-4-13(7-26)6-16(17)24/h4-6,12,14-15,19H,8-11H2,1-3H3,(H,27,28,29)/t14-,15?,19?/m1/s1.
What are the key properties of tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 489.94 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-9-[6-(2-chloro-4-cyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 138980599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).