propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C24H27FN4O6S — CID 44820334

IUPACpropan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C24H27FN4O6S/c1-14(2)34-24(30)28-9-15-11-33-12-16(10-28)21(15)35-23-18-6-7-29(22(18)26-13-27-23)20-5-4-17(8-19(20)25)36(3,31)32/h4-8,13-16,21H,9-12H2,1-3H3
InChIKeyDKXRZVQJDZUJAD-UHFFFAOYSA-N
MW518.57 g/mol
LogP2.83
Rot. Bonds5

About propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 44820334) has the molecular formula C24H27FN4O6S and a molecular weight of 518.57 g/mol. Its IUPAC name is propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID44820334
Molecular FormulaC24H27FN4O6S
Molecular Weight518.57 g/mol
Exact Mass518.16
IUPAC Namepropan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C24H27FN4O6S/c1-14(2)34-24(30)28-9-15-11-33-12-16(10-28)21(15)35-23-18-6-7-29(22(18)26-13-27-23)20-5-4-17(8-19(20)25)36(3,31)32/h4-8,13-16,21H,9-12H2,1-3H3
InChIKeyDKXRZVQJDZUJAD-UHFFFAOYSA-N
XLogP2.83
TPSA112.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-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 propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 44820334) is propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is DKXRZVQJDZUJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O6S/c1-14(2)34-24(30)28-9-15-11-33-12-16(10-28)21(15)35-23-18-6-7-29(22(18)26-13-27-23)20-5-4-17(8-19(20)25)36(3,31)32/h4-8,13-16,21H,9-12H2,1-3H3.
What are the key properties of propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 44820334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).