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

C142H142N30O18S2 — CID 157191108

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

3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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 (PubChem CID 157191108) has the molecular formula C142H142N30O18S2 and a molecular weight of 2621.02 g/mol. Its IUPAC name is 3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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.

Molecular Properties

• Compound Name: 3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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
• PubChem CID: 157191108
• Molecular Formula: C142H142N30O18S2
• Molecular Weight: 2621.02 g/mol
• Exact Mass: 2619.06
• IUPAC Name: 3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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
• SMILES: C1OCC2OC12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5CCOC5)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5CCOC5)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5COCC5OC(=S)SC)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5O)cccc3-4)nc12
• InChI: InChI=1S/C30H30N6O4S2.C28H28N6O4.2C28H28N6O3.C24H22N6O2.C4H6O2/c1-4-39-29(37)22-15-32-36-26(34(2)16-19-9-6-5-7-10-19)13-23(33-28(22)36)21-14-31-27-20(21)11-8-12-35(27)24-17-38-18-25(24)40-30(41)42-3;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;2*1-3-37-28(35)23-16-30-34-25(32(2)17-19-8-5-4-6-9-19)14-24(31-27(23)34)22-15-29-26-21(22)10-7-12-33(26)20-11-13-36-18-20;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;1-3-4(6-3)2-5-1/h5-15,24-25H,4,16-18H2,1-3H3;4-14,23-24,35H,3,15-17H2,1-2H3;2*4-10,12,14-16,20H,3,11,13,17-18H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);3-4H,1-2H2/t;23?,24-;;;;/m.0..../s1
• InChIKey: APSANZQHRMEOIQ-IHWHJHACSA-N
• XLogP: 21.37
• TPSA: 486.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 49
• Rotatable Bonds: 35
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2621.02
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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?

The IUPAC name of 3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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 (CID 157191108) is 3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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.

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

The canonical SMILES for 3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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 is C1OCC2OC12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5CCOC5)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5CCOC5)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5COCC5OC(=S)SC)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5O)cccc3-4)nc12.

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

The InChIKey is APSANZQHRMEOIQ-IHWHJHACSA-N. The full InChI is InChI=1S/C30H30N6O4S2.C28H28N6O4.2C28H28N6O3.C24H22N6O2.C4H6O2/c1-4-39-29(37)22-15-32-36-26(34(2)16-19-9-6-5-7-10-19)13-23(33-28(22)36)21-14-31-27-20(21)11-8-12-35(27)24-17-38-18-25(24)40-30(41)42-3;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;2*1-3-37-28(35)23-16-30-34-25(32(2)17-19-8-5-4-6-9-19)14-24(31-27(23)34)22-15-29-26-21(22)10-7-12-33(26)20-11-13-36-18-20;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;1-3-4(6-3)2-5-1/h5-15,24-25H,4,16-18H2,1-3H3;4-14,23-24,35H,3,15-17H2,1-2H3;2*4-10,12,14-16,20H,3,11,13,17-18H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);3-4H,1-2H2/t;23?,24-;;;;/m.0..../s1.

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

3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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 has a molecular weight of 2621.02 g/mol, XLogP of 21.37, 35 rotatable bonds, 2 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dioxabicyclo[3.1.0]hexane;ethyl 7-[benzyl(methyl)amino]-5-[7-[(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-[7-(4-methylsulfanylcarbothioyloxyoxolan-3-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;bis(ethyl 7-[benzyl(methyl)amino]-5-[7-(oxolan-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 is sourced from PubChem (CID 157191108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).