ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C34H32N6O4 — CID 146560107

About ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146560107) has the molecular formula C34H32N6O4 and a molecular weight of 588.67 g/mol. Its IUPAC name is ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 146560107
• Molecular Formula: C34H32N6O4
• Molecular Weight: 588.67 g/mol
• Exact Mass: 588.25
• IUPAC Name: ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5O)cccc3-4)nc12
• InChI: InChI=1S/C34H32N6O4/c1-2-44-34(42)27-18-36-40-31(38(19-23-10-5-3-6-11-23)20-24-12-7-4-8-13-24)16-28(37-33(27)40)26-17-35-32-25(26)14-9-15-39(32)29-21-43-22-30(29)41/h3-18,29-30,41H,2,19-22H2,1H3/t29?,30-/m0/s1
• InChIKey: DSICJHNQXAONIA-ZSXSBBPPSA-N
• XLogP: 5.01
• TPSA: 107.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146560107) is ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(Cc3ccccc3)Cc3ccccc3)cc(-c3cnc4n(C5COC[C@@H]5O)cccc3-4)nc12.

What is the InChIKey of ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is DSICJHNQXAONIA-ZSXSBBPPSA-N. The full InChI is InChI=1S/C34H32N6O4/c1-2-44-34(42)27-18-36-40-31(38(19-23-10-5-3-6-11-23)20-24-12-7-4-8-13-24)16-28(37-33(27)40)26-17-35-32-25(26)14-9-15-39(32)29-21-43-22-30(29)41/h3-18,29-30,41H,2,19-22H2,1H3/t29?,30-/m0/s1.

What are the key properties of ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 588.67 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(dibenzylamino)-5-[7-[(4R)-4-hydroxyoxolan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146560107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).