bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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)

C148H154Cl4F2N28O28S2 — CID 160821928

About bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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)

bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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 160821928) has the molecular formula C148H154Cl4F2N28O28S2 and a molecular weight of 3016.97 g/mol. Its IUPAC name is bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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 Name: bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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: 160821928
• Molecular Formula: C148H154Cl4F2N28O28S2
• Molecular Weight: 3016.97 g/mol
• Exact Mass: 3012.97
• IUPAC Name: bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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)
• SMILES: CC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(C#N)cc1Cl.CC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(C#N)cc1Cl.CC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(S(C)(=O)=O)cc1F.CC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(S(C)(=O)=O)cc1F.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(C#N)cc2Cl)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(C#N)cc2Cl)CC1
• InChI: InChI=1S/2C25H24ClN5O4.2C25H26ClN5O4.2C24H27FN4O6S/c2*1-25(5-6-25)35-24(32)30-10-16-12-33-13-17(11-30)21(16)34-23-18-4-7-31(22(18)28-14-29-23)20-3-2-15(9-27)8-19(20)26;2*1-25(2,3)35-24(32)30-10-16-12-33-13-17(11-30)21(16)34-23-18-6-7-31(22(18)28-14-29-23)20-5-4-15(9-27)8-19(20)26;2*1-14(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/h2*2-4,7-8,14,16-17,21H,5-6,10-13H2,1H3;2*4-8,14,16-17,21H,10-13H2,1-3H3;2*4-8,13-16,21H,9-12H2,1-3H3
• InChIKey: SFQULGVLAKASLC-UHFFFAOYSA-N
• XLogP: 22.00
• TPSA: 635.70 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 24
• Heavy Atoms: 212
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3016.97
LogP ≤ 5	22.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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 bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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 160821928) is bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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 bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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 bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(C#N)cc1Cl.CC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(C#N)cc1Cl.CC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(S(C)(=O)=O)cc1F.CC(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1ccc(S(C)(=O)=O)cc1F.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(C#N)cc2Cl)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(C#N)cc2Cl)CC1.

What is the InChIKey of bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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 SFQULGVLAKASLC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H24ClN5O4.2C25H26ClN5O4.2C24H27FN4O6S/c2*1-25(5-6-25)35-24(32)30-10-16-12-33-13-17(11-30)21(16)34-23-18-4-7-31(22(18)28-14-29-23)20-3-2-15(9-27)8-19(20)26;2*1-25(2,3)35-24(32)30-10-16-12-33-13-17(11-30)21(16)34-23-18-6-7-31(22(18)28-14-29-23)20-5-4-15(9-27)8-19(20)26;2*1-14(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/h2*2-4,7-8,14,16-17,21H,5-6,10-13H2,1H3;2*4-8,14,16-17,21H,10-13H2,1-3H3;2*4-8,13-16,21H,9-12H2,1-3H3.

What are the key properties of bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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)?

bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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 3016.97 g/mol, XLogP of 22.00, 24 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butyl 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis((1-methylcyclopropyl) 9-[7-(2-chloro-4-cyanophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);bis(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 160821928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).