3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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

C119H126N24O13 — CID 158437859

About 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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

3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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 158437859) has the molecular formula C119H126N24O13 and a molecular weight of 2100.47 g/mol. Its IUPAC name is 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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: 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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: 158437859
• Molecular Formula: C119H126N24O13
• Molecular Weight: 2100.47 g/mol
• Exact Mass: 2098.99
• IUPAC Name: 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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: C1CC2OC2CO1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@@H]5CCCC[C@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@@H]5CCCC[C@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@@H]5CCCC[C@H]5O)cccc3-4)nc12
• InChI: InChI=1S/3C30H32N6O3.C24H22N6O2.C5H8O2/c3*1-3-39-30(38)23-18-32-36-27(34(2)19-20-10-5-4-6-11-20)16-24(33-29(23)36)22-17-31-28-21(22)12-9-15-35(28)25-13-7-8-14-26(25)37;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;1-2-6-3-5-4(1)7-5/h3*4-6,9-12,15-18,25-26,37H,3,7-8,13-14,19H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);4-5H,1-3H2/t3*25-,26-;;/m111../s1
• InChIKey: HCLLRFKYOWLESZ-JKCOTGDTSA-N
• XLogP: 19.22
• TPSA: 403.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 27
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2100.47
LogP ≤ 5	19.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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 158437859) is 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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 C1CC2OC2CO1.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3c[nH]c4ncccc34)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@@H]5CCCC[C@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@@H]5CCCC[C@H]5O)cccc3-4)nc12.CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n([C@@H]5CCCC[C@H]5O)cccc3-4)nc12.

What is the InChIKey of 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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 HCLLRFKYOWLESZ-JKCOTGDTSA-N. The full InChI is InChI=1S/3C30H32N6O3.C24H22N6O2.C5H8O2/c3*1-3-39-30(38)23-18-32-36-27(34(2)19-20-10-5-4-6-11-20)16-24(33-29(23)36)22-17-31-28-21(22)12-9-15-35(28)25-13-7-8-14-26(25)37;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;1-2-6-3-5-4(1)7-5/h3*4-6,9-12,15-18,25-26,37H,3,7-8,13-14,19H2,1-2H3;4-14H,3,15H2,1-2H3,(H,25,26);4-5H,1-3H2/t3*25-,26-;;/m111../s1.

What are the key properties of 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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?

3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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 2100.47 g/mol, XLogP of 19.22, 27 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dioxabicyclo[4.1.0]heptane;tris(ethyl 7-[benzyl(methyl)amino]-5-[7-[(1R,2R)-2-hydroxycyclohexyl]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 158437859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).