propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C24H24ClN5O3 — CID 44819615

IUPACpropan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(C#N)cc1Cl)C2
InChIInChI=1S/C24H24ClN5O3/c1-14(2)32-24(31)30-16-4-5-17(30)11-18(10-16)33-23-19-7-8-29(22(19)27-13-28-23)21-6-3-15(12-26)9-20(21)25/h3,6-9,13-14,16-18H,4-5,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyAACBJUBLOGKLHK-IRXDYDNUSA-N
MW465.94 g/mol
LogP4.86
Rot. Bonds4

About propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 44819615) has the molecular formula C24H24ClN5O3 and a molecular weight of 465.94 g/mol. Its IUPAC name is propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID44819615
Molecular FormulaC24H24ClN5O3
Molecular Weight465.94 g/mol
Exact Mass465.16
IUPAC Namepropan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(C#N)cc1Cl)C2
InChIInChI=1S/C24H24ClN5O3/c1-14(2)32-24(31)30-16-4-5-17(30)11-18(10-16)33-23-19-7-8-29(22(19)27-13-28-23)21-6-3-15(12-26)9-20(21)25/h3,6-9,13-14,16-18H,4-5,10-11H2,1-2H3/t16-,17-/m0/s1
InChIKeyAACBJUBLOGKLHK-IRXDYDNUSA-N
XLogP4.86
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 44819615) is propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(Oc1ncnc3c1ccn3-c1ccc(C#N)cc1Cl)C2.
What is the InChIKey of propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AACBJUBLOGKLHK-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H24ClN5O3/c1-14(2)32-24(31)30-16-4-5-17(30)11-18(10-16)33-23-19-7-8-29(22(19)27-13-28-23)21-6-3-15(12-26)9-20(21)25/h3,6-9,13-14,16-18H,4-5,10-11H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 465.94 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,5S)-3-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 44819615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).