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

C30H32N6O4 — CID 146560346

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

ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146560346) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-methoxyoxan-4-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-[7-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 146560346
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5CCOC[C@@H]5OC)cccc3-4)nc12
• InChI: InChI=1S/C30H32N6O4/c1-4-40-30(37)23-17-32-36-27(34(2)18-20-9-6-5-7-10-20)15-24(33-29(23)36)22-16-31-28-21(22)11-8-13-35(28)25-12-14-39-19-26(25)38-3/h5-11,13,15-17,25-26H,4,12,14,18-19H2,1-3H3/t25?,26-/m0/s1
• InChIKey: BPQKIMQNQZPDFU-AMVUTOCUSA-N
• XLogP: 4.49
• TPSA: 96.01 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.49
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-[7-[(3R)-3-methoxyoxan-4-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-[7-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146560346) is ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-methoxyoxan-4-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-[7-[(3R)-3-methoxyoxan-4-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-[7-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cnc4n(C5CCOC[C@@H]5OC)cccc3-4)nc12.

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

The InChIKey is BPQKIMQNQZPDFU-AMVUTOCUSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-4-40-30(37)23-17-32-36-27(34(2)18-20-9-6-5-7-10-20)15-24(33-29(23)36)22-16-31-28-21(22)11-8-13-35(28)25-12-14-39-19-26(25)38-3/h5-11,13,15-17,25-26H,4,12,14,18-19H2,1-3H3/t25?,26-/m0/s1.

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

ethyl 7-[benzyl(methyl)amino]-5-[7-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 540.62 g/mol, XLogP of 4.49, 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-[7-[(3R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146560346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).