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

C23H25Cl2N5O4 — CID 70843808

IUPACtert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1Cl
InChIInChI=1S/C23H25Cl2N5O4/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)
InChIKeyZQMBXGUDISHXNZ-UHFFFAOYSA-N
MW506.39 g/mol
LogP4.66
Rot. Bonds4

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

tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 70843808) has the molecular formula C23H25Cl2N5O4 and a molecular weight of 506.39 g/mol. Its IUPAC name is tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID70843808
Molecular FormulaC23H25Cl2N5O4
Molecular Weight506.39 g/mol
Exact Mass505.13
IUPAC Nametert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1Cl
InChIInChI=1S/C23H25Cl2N5O4/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)
InChIKeyZQMBXGUDISHXNZ-UHFFFAOYSA-N
XLogP4.66
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 70843808) is tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc(Nc2ccc(C#N)cc2Cl)c1Cl.
What is the InChIKey of tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is ZQMBXGUDISHXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O4/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).
What are the key properties of tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 506.39 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[5-chloro-6-(2-chloro-4-cyanoanilino)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 70843808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).