tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C153H162F9N29O24S — CID 159314566

About tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 159314566) has the molecular formula C153H162F9N29O24S and a molecular weight of 2994.21 g/mol. Its IUPAC name is tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 159314566
• Molecular Formula: C153H162F9N29O24S
• Molecular Weight: 2994.21 g/mol
• Exact Mass: 2992.19
• IUPAC Name: tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)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-c1c(F)cc(F)cc1F.CC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1c(F)cc(F)cc1F.CCCc1cnc(N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(S(C)(=O)=O)cc2F)nc1.Cc1c(F)ccc(-n2ccc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c1C#N.Cc1c(F)ccc(-n2ccc3c(OC4C5COCC4CN(C(=O)OC4(C)CC4)C5)ncnc32)c1C#N.Cc1cccc(-n2ccc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c1C#N
• InChI: InChI=1S/C27H29FN6O4S.C26H26FN5O4.C26H28FN5O4.C26H29N5O4.2C24H25F3N4O4/c1-3-4-17-10-29-27(30-11-17)33-12-18-14-37-15-19(13-33)24(18)38-26-21-7-8-34(25(21)31-16-32-26)23-6-5-20(9-22(23)28)39(2,35)36;1-15-19(9-28)21(4-3-20(15)27)32-8-5-18-23(32)29-14-30-24(18)35-22-16-10-31(11-17(22)13-34-12-16)25(33)36-26(2)6-7-26;1-15-19(9-28)21(6-5-20(15)27)32-8-7-18-23(32)29-14-30-24(18)35-22-16-10-31(11-17(22)13-34-12-16)25(33)36-26(2,3)4;1-16-6-5-7-21(20(16)10-27)31-9-8-19-23(31)28-15-29-24(19)34-22-17-11-30(12-18(22)14-33-13-17)25(32)35-26(2,3)4;2*1-24(2,3)35-23(32)30-8-13-10-33-11-14(9-30)20(13)34-22-16-4-5-31(21(16)28-12-29-22)19-17(26)6-15(25)7-18(19)27/h5-11,16,18-19,24H,3-4,12-15H2,1-2H3;3-5,8,14,16-17,22H,6-7,10-13H2,1-2H3;5-8,14,16-17,22H,10-13H2,1-4H3;5-9,15,17-18,22H,11-14H2,1-4H3;2*4-7,12-14,20H,8-11H2,1-3H3
• InChIKey: LCYYAFFXEVSPGT-UHFFFAOYSA-N
• XLogP: 23.05
• TPSA: 577.25 Ų
• H-Bond Acceptors: 48
• Rotatable Bonds: 23
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2994.21
LogP ≤ 5	23.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 159314566) is tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)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-c1c(F)cc(F)cc1F.CC(C)(C)OC(=O)N1CC2COCC(C1)C2Oc1ncnc2c1ccn2-c1c(F)cc(F)cc1F.CCCc1cnc(N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(S(C)(=O)=O)cc2F)nc1.Cc1c(F)ccc(-n2ccc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c1C#N.Cc1c(F)ccc(-n2ccc3c(OC4C5COCC4CN(C(=O)OC4(C)CC4)C5)ncnc32)c1C#N.Cc1cccc(-n2ccc3c(OC4C5COCC4CN(C(=O)OC(C)(C)C)C5)ncnc32)c1C#N.

What is the InChIKey of tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is LCYYAFFXEVSPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O4S.C26H26FN5O4.C26H28FN5O4.C26H29N5O4.2C24H25F3N4O4/c1-3-4-17-10-29-27(30-11-17)33-12-18-14-37-15-19(13-33)24(18)38-26-21-7-8-34(25(21)31-16-32-26)23-6-5-20(9-22(23)28)39(2,35)36;1-15-19(9-28)21(4-3-20(15)27)32-8-5-18-23(32)29-14-30-24(18)35-22-16-10-31(11-17(22)13-34-12-16)25(33)36-26(2)6-7-26;1-15-19(9-28)21(6-5-20(15)27)32-8-7-18-23(32)29-14-30-24(18)35-22-16-10-31(11-17(22)13-34-12-16)25(33)36-26(2,3)4;1-16-6-5-7-21(20(16)10-27)31-9-8-19-23(31)28-15-29-24(19)34-22-17-11-30(12-18(22)14-33-13-17)25(32)35-26(2,3)4;2*1-24(2,3)35-23(32)30-8-13-10-33-11-14(9-30)20(13)34-22-16-4-5-31(21(16)28-12-29-22)19-17(26)6-15(25)7-18(19)27/h5-11,16,18-19,24H,3-4,12-15H2,1-2H3;3-5,8,14,16-17,22H,6-7,10-13H2,1-2H3;5-8,14,16-17,22H,10-13H2,1-4H3;5-9,15,17-18,22H,11-14H2,1-4H3;2*4-7,12-14,20H,8-11H2,1-3H3.

What are the key properties of tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 2994.21 g/mol, XLogP of 23.05, 23 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;tert-butyl 9-[7-(2-cyano-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis(tert-butyl 9-[7-(2,4,6-trifluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate);9-[7-(2-fluoro-4-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-propylpyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[7-(2-cyano-4-fluoro-3-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 159314566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).