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

C35H34N8O2S — CID 172558632

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

6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid (PubChem CID 172558632) has the molecular formula C35H34N8O2S and a molecular weight of 630.78 g/mol. Its IUPAC name is 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
• PubChem CID: 172558632
• Molecular Formula: C35H34N8O2S
• Molecular Weight: 630.78 g/mol
• Exact Mass: 630.25
• IUPAC Name: 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid
• SMILES: Cc1cc(-n2cnc3c(C(=O)O)c(-c4cnn(CC56CC7CC(CC(C7)C5)C6)c4C)cnc32)cnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C35H34N8O2S/c1-19-7-24(14-36-31(19)41-34-40-27-5-3-4-6-28(27)46-34)42-18-38-30-29(33(44)45)26(15-37-32(30)42)25-16-39-43(20(25)2)17-35-11-21-8-22(12-35)10-23(9-21)13-35/h3-7,14-16,18,21-23H,8-13,17H2,1-2H3,(H,44,45)(H,36,40,41)
• InChIKey: YVUZAFSTWYGBHR-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 123.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.78
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid (CID 172558632) is 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid.

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

The canonical SMILES for 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid is Cc1cc(-n2cnc3c(C(=O)O)c(-c4cnn(CC56CC7CC(CC(C7)C5)C6)c4C)cnc32)cnc1Nc1nc2ccccc2s1.

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

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

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

6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid has a molecular weight of 630.78 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-3-[6-(1,3-benzothiazol-2-ylamino)-5-methyl-3-pyridinyl]imidazo[4,5-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 172558632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).