3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate)

C126H128N30O20 — CID 157265623

About 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate)

3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate) (PubChem CID 157265623) has the molecular formula C126H128N30O20 and a molecular weight of 2382.60 g/mol. Its IUPAC name is 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate).

Molecular Properties

• Compound Name: 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate)
• PubChem CID: 157265623
• Molecular Formula: C126H128N30O20
• Molecular Weight: 2382.60 g/mol
• Exact Mass: 2380.99
• IUPAC Name: 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate)
• SMILES: C1OCC2OC12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@H]5COC[C@@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@H]5COC[C@@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(NC)cc(-c3cnc4n([C@H]5COC[C@@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(NC)cc(-c3cnc4n([C@H]5COC[C@@H]5O)cccc3-4)nc12
• InChI: InChI=1S/2C28H28N6O4.C24H22N6O2.2C21H22N6O4.C4H6O2/c2*1-3-38-28(36)21-14-30-34-25(32(2)15-18-8-5-4-6-9-18)12-22(31-27(21)34)20-13-29-26-19(20)10-7-11-33(26)23-16-37-17-24(23)35;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;2*1-3-31-21(29)14-9-24-27-18(22-2)7-15(25-20(14)27)13-8-23-19-12(13)5-4-6-26(19)16-10-30-11-17(16)28;1-3-4(6-3)2-5-1/h2*4-14,23-24,35H,3,15-17H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);2*4-9,16-17,22,28H,3,10-11H2,1-2H3;3-4H,1-2H2/t2*23-,24-;;2*16-,17-;/m00.00./s1
• InChIKey: AXYPMOJUPPZWIB-BFOCBOMESA-N
• XLogP: 14.45
• TPSA: 555.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 49
• Rotatable Bonds: 30
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2382.60
LogP ≤ 5	14.45
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The IUPAC name of 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate) (CID 157265623) is 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate).

What is the SMILES notation for 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The canonical SMILES for 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate) is C1OCC2OC12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@H]5COC[C@@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@H]5COC[C@@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(NC)cc(-c3cnc4n([C@H]5COC[C@@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(NC)cc(-c3cnc4n([C@H]5COC[C@@H]5O)cccc3-4)nc12.

What is the InChIKey of 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

The InChIKey is AXYPMOJUPPZWIB-BFOCBOMESA-N. The full InChI is InChI=1S/2C28H28N6O4.C24H22N6O2.2C21H22N6O4.C4H6O2/c2*1-3-38-28(36)21-14-30-34-25(32(2)15-18-8-5-4-6-9-18)12-22(31-27(21)34)20-13-29-26-19(20)10-7-11-33(26)23-16-37-17-24(23)35;1-3-32-24(31)19-14-27-30-21(29(2)15-16-8-5-4-6-9-16)12-20(28-23(19)30)18-13-26-22-17(18)10-7-11-25-22;2*1-3-31-21(29)14-9-24-27-18(22-2)7-15(25-20(14)27)13-8-23-19-12(13)5-4-6-26(19)16-10-30-11-17(16)28;1-3-4(6-3)2-5-1/h2*4-14,23-24,35H,3,15-17H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);2*4-9,16-17,22,28H,3,10-11H2,1-2H3;3-4H,1-2H2/t2*23-,24-;;2*16-,17-;/m00.00./s1.

What are the key properties of 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate)?

3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate) has a molecular weight of 2382.60 g/mol, XLogP of 14.45, 30 rotatable bonds, 7 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dioxabicyclo[3.1.0]hexane;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate);ethyl 7-[benzyl(methyl)amino]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 5-[7-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]-7-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate) is sourced from PubChem (CID 157265623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).