methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate

C35H34N8O2S — CID 170170507

About methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate

methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate (PubChem CID 170170507) has the molecular formula C35H34N8O2S and a molecular weight of 630.78 g/mol. Its IUPAC name is methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate
• PubChem CID: 170170507
• Molecular Formula: C35H34N8O2S
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.25
• IUPAC Name: methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate
• SMILES: COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)cnc2c1ncn2-c1ccc(Nc2nc3ccccc3s2)nc1
• InChI: InChI=1S/C35H34N8O2S/c1-20-25(17-39-43(20)18-35-12-21-9-22(13-35)11-23(10-21)14-35)26-16-37-32-31(30(26)33(44)45-2)38-19-42(32)24-7-8-29(36-15-24)41-34-40-27-5-3-4-6-28(27)46-34/h3-8,15-17,19,21-23H,9-14,18H2,1-2H3,(H,36,40,41)
• InChIKey: NLYUVBQFINYZJN-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 112.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate?

The IUPAC name of methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate (CID 170170507) is methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate.

What is the SMILES notation for methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate?

The canonical SMILES for methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate is COC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)cnc2c1ncn2-c1ccc(Nc2nc3ccccc3s2)nc1.

What is the InChIKey of methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate?

The InChIKey is NLYUVBQFINYZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O2S/c1-20-25(17-39-43(20)18-35-12-21-9-22(13-35)11-23(10-21)14-35)26-16-37-32-31(30(26)33(44)45-2)38-19-42(32)24-7-8-29(36-15-24)41-34-40-27-5-3-4-6-28(27)46-34/h3-8,15-17,19,21-23H,9-14,18H2,1-2H3,(H,36,40,41).

What are the key properties of methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate?

methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate has a molecular weight of 630.78 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylate is sourced from PubChem (CID 170170507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).