tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate)

C144H139ClF10N34O20 — CID 160574713

About tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate)

tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate) (PubChem CID 160574713) has the molecular formula C144H139ClF10N34O20 and a molecular weight of 2891.35 g/mol. Its IUPAC name is tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate).

Molecular Properties

• Compound Name: tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate)
• PubChem CID: 160574713
• Molecular Formula: C144H139ClF10N34O20
• Molecular Weight: 2891.35 g/mol
• Exact Mass: 2889.04
• IUPAC Name: tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-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)cccc1F.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2cnn3-c2ccc(C#N)cc2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2cnn3-c2ccc(C#N)cc2F)CC1.CC1OC(C)C2CN(C(=O)OC3(C)CC3)CC1C2Oc1ncnc2c1cnn2-c1ccc(C#N)cc1F.Fc1ccc(N2CCc3c(OC4C5COCC4CN(c4ncc(Cl)cn4)C5)ncnc32)c(F)c1.Fc1cnc(N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(F)cc2F)nc1
• InChI: InChI=1S/C26H27FN6O4.C24H26F2N4O4.2C24H23FN6O4.C23H21ClF2N6O2.C23H19F3N6O2/c1-14-18-11-32(25(34)37-26(3)6-7-26)12-19(15(2)35-14)22(18)36-24-17-10-31-33(23(17)29-13-30-24)21-5-4-16(9-28)8-20(21)27;1-24(2,3)34-23(31)29-9-14-11-32-12-15(10-29)20(14)33-22-16-7-8-30(21(16)27-13-28-22)19-17(25)5-4-6-18(19)26;2*1-24(4-5-24)35-23(32)30-9-15-11-33-12-16(10-30)20(15)34-22-17-8-29-31(21(17)27-13-28-22)19-3-2-14(7-26)6-18(19)25;24-15-6-27-23(28-7-15)31-8-13-10-33-11-14(9-31)20(13)34-22-17-3-4-32(21(17)29-12-30-22)19-2-1-16(25)5-18(19)26;24-15-1-2-19(18(26)5-15)32-4-3-17-21(32)29-12-30-22(17)34-20-13-8-31(9-14(20)11-33-10-13)23-27-6-16(25)7-28-23/h4-5,8,10,13-15,18-19,22H,6-7,11-12H2,1-3H3;4-8,13-15,20H,9-12H2,1-3H3;2*2-3,6,8,13,15-16,20H,4-5,9-12H2,1H3;1-2,5-7,12-14,20H,3-4,8-11H2;1-7,12-14,20H,8-11H2
• InChIKey: RAZOUCNJIQZMCR-UHFFFAOYSA-N
• XLogP: 19.84
• TPSA: 579.57 Ų
• H-Bond Acceptors: 50
• Rotatable Bonds: 23
• Heavy Atoms: 209
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2891.35
LogP ≤ 5	19.84
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 tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate)?

The IUPAC name of tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate) (CID 160574713) is tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-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-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate)?

The canonical SMILES for tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-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)cccc1F.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2cnn3-c2ccc(C#N)cc2F)CC1.CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc3c2cnn3-c2ccc(C#N)cc2F)CC1.CC1OC(C)C2CN(C(=O)OC3(C)CC3)CC1C2Oc1ncnc2c1cnn2-c1ccc(C#N)cc1F.Fc1ccc(N2CCc3c(OC4C5COCC4CN(c4ncc(Cl)cn4)C5)ncnc32)c(F)c1.Fc1cnc(N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(F)cc2F)nc1.

What is the InChIKey of tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate)?

The InChIKey is RAZOUCNJIQZMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O4.C24H26F2N4O4.2C24H23FN6O4.C23H21ClF2N6O2.C23H19F3N6O2/c1-14-18-11-32(25(34)37-26(3)6-7-26)12-19(15(2)35-14)22(18)36-24-17-10-31-33(23(17)29-13-30-24)21-5-4-16(9-28)8-20(21)27;1-24(2,3)34-23(31)29-9-14-11-32-12-15(10-29)20(14)33-22-16-7-8-30(21(16)27-13-28-22)19-17(25)5-4-6-18(19)26;2*1-24(4-5-24)35-23(32)30-9-15-11-33-12-16(10-30)20(15)34-22-17-8-29-31(21(17)27-13-28-22)19-3-2-14(7-26)6-18(19)25;24-15-6-27-23(28-7-15)31-8-13-10-33-11-14(9-31)20(13)34-22-17-3-4-32(21(17)29-12-30-22)19-2-1-16(25)5-18(19)26;24-15-1-2-19(18(26)5-15)32-4-3-17-21(32)29-12-30-22(17)34-20-13-8-31(9-14(20)11-33-10-13)23-27-6-16(25)7-28-23/h4-5,8,10,13-15,18-19,22H,6-7,11-12H2,1-3H3;4-8,13-15,20H,9-12H2,1-3H3;2*2-3,6,8,13,15-16,20H,4-5,9-12H2,1H3;1-2,5-7,12-14,20H,3-4,8-11H2;1-7,12-14,20H,8-11H2.

What are the key properties of tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate)?

tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate) has a molecular weight of 2891.35 g/mol, XLogP of 19.84, 23 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[7-(2,6-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;7-(5-chloropyrimidin-2-yl)-9-[[7-(2,4-difluorophenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]oxy]-3-oxa-7-azabicyclo[3.3.1]nonane;9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(5-fluoropyrimidin-2-yl)-3-oxa-7-azabicyclo[3.3.1]nonane;(1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate;bis((1-methylcyclopropyl) 9-[1-(4-cyano-2-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate) is sourced from PubChem (CID 160574713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).