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

C24H25ClN6O2 — CID 58338129

IUPACpropan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2
InChIInChI=1S/C24H25ClN6O2/c1-14(2)33-24(32)31-16-4-5-17(31)11-18(10-16)30-8-7-19-22(27-13-28-23(19)30)29-21-6-3-15(12-26)9-20(21)25/h3,6-9,13-14,16-18H,4-5,10-11H2,1-2H3,(H,27,28,29)/t16-,17-/m0/s1
InChIKeyPTAGKJZDZYXSKO-IRXDYDNUSA-N
MW464.96 g/mol
LogP5.41
Rot. Bonds4

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

propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 58338129) has the molecular formula C24H25ClN6O2 and a molecular weight of 464.96 g/mol. Its IUPAC name is propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID58338129
Molecular FormulaC24H25ClN6O2
Molecular Weight464.96 g/mol
Exact Mass464.17
IUPAC Namepropan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2
InChIInChI=1S/C24H25ClN6O2/c1-14(2)33-24(32)31-16-4-5-17(31)11-18(10-16)30-8-7-19-22(27-13-28-23(19)30)29-21-6-3-15(12-26)9-20(21)25/h3,6-9,13-14,16-18H,4-5,10-11H2,1-2H3,(H,27,28,29)/t16-,17-/m0/s1
InChIKeyPTAGKJZDZYXSKO-IRXDYDNUSA-N
XLogP5.41
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.96
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 58338129) is propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)OC(=O)N1[C@H]2CC[C@H]1CC(n1ccc3c(Nc4ccc(C#N)cc4Cl)ncnc31)C2.
What is the InChIKey of propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is PTAGKJZDZYXSKO-IRXDYDNUSA-N. The full InChI is InChI=1S/C24H25ClN6O2/c1-14(2)33-24(32)31-16-4-5-17(31)11-18(10-16)30-8-7-19-22(27-13-28-23(19)30)29-21-6-3-15(12-26)9-20(21)25/h3,6-9,13-14,16-18H,4-5,10-11H2,1-2H3,(H,27,28,29)/t16-,17-/m0/s1.
What are the key properties of propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 464.96 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 58338129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).