N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide

C44H57N11O10S2 — CID 171646869

About N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide

N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide (PubChem CID 171646869) has the molecular formula C44H57N11O10S2 and a molecular weight of 964.14 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide
• PubChem CID: 171646869
• Molecular Formula: C44H57N11O10S2
• Molecular Weight: 964.14 g/mol
• Exact Mass: 963.37
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide
• SMILES: COc1ccc(CNC(=O)CSc2nc(=O)[nH]c(COCCOCCOCCOCCn3cc(COc4ccc(NC(=O)Nc5nc(CC(=O)N6CCN(C)CC6)cs5)cc4)nn3)c2C)cc1
• InChI: InChI=1S/C44H57N11O10S2/c1-31-38(48-43(59)49-41(31)66-30-39(56)45-25-32-4-8-36(60-3)9-5-32)28-64-23-22-63-21-20-62-19-18-61-17-16-55-26-35(51-52-55)27-65-37-10-6-33(7-11-37)46-42(58)50-44-47-34(29-67-44)24-40(57)54-14-12-53(2)13-15-54/h4-11,26,29H,12-25,27-28,30H2,1-3H3,(H,45,56)(H,48,49,59)(H2,46,47,50,58)
• InChIKey: YFOPYVMPPMIIKM-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 238.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.14
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide (CID 171646869) is N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide?

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide is COc1ccc(CNC(=O)CSc2nc(=O)[nH]c(COCCOCCOCCOCCn3cc(COc4ccc(NC(=O)Nc5nc(CC(=O)N6CCN(C)CC6)cs5)cc4)nn3)c2C)cc1.

What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide?

The InChIKey is YFOPYVMPPMIIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N11O10S2/c1-31-38(48-43(59)49-41(31)66-30-39(56)45-25-32-4-8-36(60-3)9-5-32)28-64-23-22-63-21-20-62-19-18-61-17-16-55-26-35(51-52-55)27-65-37-10-6-33(7-11-37)46-42(58)50-44-47-34(29-67-44)24-40(57)54-14-12-53(2)13-15-54/h4-11,26,29H,12-25,27-28,30H2,1-3H3,(H,45,56)(H,48,49,59)(H2,46,47,50,58).

What are the key properties of N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide?

N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide has a molecular weight of 964.14 g/mol, XLogP of 3.35, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-2-[[5-methyl-6-[2-[2-[2-[2-[4-[[4-[[4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]carbamoylamino]phenoxy]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]-2-oxo-1H-pyrimidin-4-yl]sulfanyl]acetamide is sourced from PubChem (CID 171646869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).