methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C27H26N6O3S — CID 138525765

About methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 138525765) has the molecular formula C27H26N6O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 138525765
• Molecular Formula: C27H26N6O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.18
• IUPAC Name: methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: COC(=O)c1cc2c(s1)CC(c1cc(-c3cccc(N)c3CO)c3[nH]c(-c4cnn(C)c4)nc3n1)CC2
• InChI: InChI=1S/C27H26N6O3S/c1-33-12-16(11-29-33)25-31-24-18(17-4-3-5-20(28)19(17)13-34)10-21(30-26(24)32-25)14-6-7-15-9-23(27(35)36-2)37-22(15)8-14/h3-5,9-12,14,34H,6-8,13,28H2,1-2H3,(H,30,31,32)
• InChIKey: XGEZMVXXEIZFEP-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 131.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 138525765) is methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is COC(=O)c1cc2c(s1)CC(c1cc(-c3cccc(N)c3CO)c3[nH]c(-c4cnn(C)c4)nc3n1)CC2.

What is the InChIKey of methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is XGEZMVXXEIZFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3S/c1-33-12-16(11-29-33)25-31-24-18(17-4-3-5-20(28)19(17)13-34)10-21(30-26(24)32-25)14-6-7-15-9-23(27(35)36-2)37-22(15)8-14/h3-5,9-12,14,34H,6-8,13,28H2,1-2H3,(H,30,31,32).

What are the key properties of methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[7-[3-amino-2-(hydroxymethyl)phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 138525765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).