ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C33H35N7O4 — CID 146560941

About ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146560941) has the molecular formula C33H35N7O4 and a molecular weight of 593.69 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 146560941
• Molecular Formula: C33H35N7O4
• Molecular Weight: 593.69 g/mol
• Exact Mass: 593.28
• IUPAC Name: ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CC(=O)N(C5CCOCC5)C4)c4ncccc34)nc12
• InChI: InChI=1S/C33H35N7O4/c1-3-44-33(42)26-18-35-40-29(37(2)19-22-8-5-4-6-9-22)17-28(36-32(26)40)27-21-39(31-25(27)10-7-13-34-31)24-16-30(41)38(20-24)23-11-14-43-15-12-23/h4-10,13,17-18,21,23-24H,3,11-12,14-16,19-20H2,1-2H3
• InChIKey: DVTBYYSPOONCEL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.09 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.69
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146560941) is ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4CC(=O)N(C5CCOCC5)C4)c4ncccc34)nc12.

What is the InChIKey of ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is DVTBYYSPOONCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N7O4/c1-3-44-33(42)26-18-35-40-29(37(2)19-22-8-5-4-6-9-22)17-28(36-32(26)40)27-21-39(31-25(27)10-7-13-34-31)24-16-30(41)38(20-24)23-11-14-43-15-12-23/h4-10,13,17-18,21,23-24H,3,11-12,14-16,19-20H2,1-2H3.

What are the key properties of ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 593.69 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[benzyl(methyl)amino]-5-[1-[1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146560941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).