ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

C30H37N7O4 — CID 126743814

About ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate

ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126743814) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
• PubChem CID: 126743814
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate
• SMILES: CCOC(=O)c1cc(-c2cnc(N(C)CCOC)nc2)c2c(C(C)C)nn(-c3cccc(N4CCOCC4)c3)c2n1
• InChI: InChI=1S/C30H37N7O4/c1-6-41-29(38)25-17-24(21-18-31-30(32-19-21)35(4)10-13-39-5)26-27(20(2)3)34-37(28(26)33-25)23-9-7-8-22(16-23)36-11-14-40-15-12-36/h7-9,16-20H,6,10-15H2,1-5H3
• InChIKey: FNIVEODPEFQPEA-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 107.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?

The IUPAC name of ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate (CID 126743814) is ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate.

What is the SMILES notation for ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?

The canonical SMILES for ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is CCOC(=O)c1cc(-c2cnc(N(C)CCOC)nc2)c2c(C(C)C)nn(-c3cccc(N4CCOCC4)c3)c2n1.

What is the InChIKey of ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?

The InChIKey is FNIVEODPEFQPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4/c1-6-41-29(38)25-17-24(21-18-31-30(32-19-21)35(4)10-13-39-5)26-27(20(2)3)34-37(28(26)33-25)23-9-7-8-22(16-23)36-11-14-40-15-12-36/h7-9,16-20H,6,10-15H2,1-5H3.

What are the key properties of ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate?

ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 559.67 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[2-methoxyethyl(methyl)amino]pyrimidin-5-yl]-1-(3-morpholin-4-ylphenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126743814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).