(4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

C52H66N10O4S — CID 164864569

About (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate

(4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (PubChem CID 164864569) has the molecular formula C52H66N10O4S and a molecular weight of 927.23 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• PubChem CID: 164864569
• Molecular Formula: C52H66N10O4S
• Molecular Weight: 927.23 g/mol
• Exact Mass: 926.50
• IUPAC Name: (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate
• SMILES: CNCCCCN(c1cc(C)c(Nc2nc3ccccc3s2)nn1)c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN(C)C)(C5)C4)c2C)c(C(=O)OCc2ccc(OC)cc2)n1
• InChI: InChI=1S/C52H66N10O4S/c1-35-25-44(58-59-46(35)57-48-55-41-13-9-10-14-42(41)67-48)61(22-12-11-21-53-5)43-20-19-39(45(56-43)47(63)65-27-37-15-17-38(64-8)18-16-37)40-26-54-62(36(40)2)34-51-29-49(3)28-50(4,30-51)32-52(31-49,33-51)66-24-23-60(6)7/h9-10,13-20,25-26,53H,11-12,21-24,27-34H2,1-8H3,(H,55,57,59)
• InChIKey: LOUDXTPRMBUQMP-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 144.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.23
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The IUPAC name of (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate (CID 164864569) is (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate.

What is the SMILES notation for (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The canonical SMILES for (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is CNCCCCN(c1cc(C)c(Nc2nc3ccccc3s2)nn1)c1ccc(-c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN(C)C)(C5)C4)c2C)c(C(=O)OCc2ccc(OC)cc2)n1.

What is the InChIKey of (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

The InChIKey is LOUDXTPRMBUQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N10O4S/c1-35-25-44(58-59-46(35)57-48-55-41-13-9-10-14-42(41)67-48)61(22-12-11-21-53-5)43-20-19-39(45(56-43)47(63)65-27-37-15-17-38(64-8)18-16-37)40-26-54-62(36(40)2)34-51-29-49(3)28-50(4,30-51)32-52(31-49,33-51)66-24-23-60(6)7/h9-10,13-20,25-26,53H,11-12,21-24,27-34H2,1-8H3,(H,55,57,59).

What are the key properties of (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate?

(4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate has a molecular weight of 927.23 g/mol, XLogP of 9.91, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methoxyphenyl)methyl 6-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-[4-(methylamino)butyl]amino]-3-[1-[[3-[2-(dimethylamino)ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylate is sourced from PubChem (CID 164864569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).