6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C40H47N9O3S — CID 167089145

About 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 167089145) has the molecular formula C40H47N9O3S and a molecular weight of 733.94 g/mol. Its IUPAC name is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 167089145
• Molecular Formula: C40H47N9O3S
• Molecular Weight: 733.94 g/mol
• Exact Mass: 733.35
• IUPAC Name: 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1cc(N(C)c2ccc(-c3cnn(CC45CC6(C)C[C@]7(C)CC(OCCN(C)C)(C4)C67C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1
• InChI: InChI=1S/C40H47N9O3S/c1-24-16-31(45-46-33(24)44-35-42-28-10-8-9-11-29(28)53-35)48(7)30-13-12-26(32(43-30)34(50)51)27-17-41-49(25(27)2)23-38-19-36(3)18-37(4)20-39(21-38,40(36,37)22-38)52-15-14-47(5)6/h8-13,16-17H,14-15,18-23H2,1-7H3,(H,50,51)(H,42,44,46)/t36?,37-,38?,39?,40?/m1/s1
• InChIKey: ICEFNKWVSBQUHB-ZTPVCBSSSA-N
• XLogP: 7.48
• TPSA: 134.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	733.94
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 167089145) is 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1cc(N(C)c2ccc(-c3cnn(CC45CC6(C)C[C@]7(C)CC(OCCN(C)C)(C4)C67C5)c3C)c(C(=O)O)n2)nnc1Nc1nc2ccccc2s1.

What is the InChIKey of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is ICEFNKWVSBQUHB-ZTPVCBSSSA-N. The full InChI is InChI=1S/C40H47N9O3S/c1-24-16-31(45-46-33(24)44-35-42-28-10-8-9-11-29(28)53-35)48(7)30-13-12-26(32(43-30)34(50)51)27-17-41-49(25(27)2)23-38-19-36(3)18-37(4)20-39(21-38,40(36,37)22-38)52-15-14-47(5)6/h8-13,16-17H,14-15,18-23H2,1-7H3,(H,50,51)(H,42,44,46)/t36?,37-,38?,39?,40?/m1/s1.

What are the key properties of 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 733.94 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-3-[1-[[(5R)-3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-tetracyclo[5.2.1.03,8.05,8]decanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167089145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).