3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

C44H50I2N8O6S — CID 147288551

About 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide

3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (PubChem CID 147288551) has the molecular formula C44H50I2N8O6S and a molecular weight of 1072.81 g/mol. Its IUPAC name is 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
• PubChem CID: 147288551
• Molecular Formula: C44H50I2N8O6S
• Molecular Weight: 1072.81 g/mol
• Exact Mass: 1072.17
• IUPAC Name: 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
• SMILES: C#Cc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)I(C)I)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(C(=O)NCCN2CCN(C)CC2)c1
• InChI: InChI=1S/C44H50I2N8O6S/c1-8-29-23-30(42(55)48-17-18-54-21-19-53(5)20-22-54)25-32(24-29)49-40-28-33(15-16-47-40)60-39-14-13-36(34-11-9-10-12-35(34)39)50-43(56)51-37-26-31(44(2,3)46(4)45)27-38(41(37)59-6)52-61(7,57)58/h1,9-16,23-28,52H,17-22H2,2-7H3,(H,47,49)(H,48,55)(H2,50,51,56)
• InChIKey: CTSMUFXPIGNFAS-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 166.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.81
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

The IUPAC name of 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide (CID 147288551) is 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide.

What is the SMILES notation for 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

The canonical SMILES for 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is C#Cc1cc(Nc2cc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)I(C)I)cc(NS(C)(=O)=O)c4OC)c4ccccc34)ccn2)cc(C(=O)NCCN2CCN(C)CC2)c1.

What is the InChIKey of 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

The InChIKey is CTSMUFXPIGNFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50I2N8O6S/c1-8-29-23-30(42(55)48-17-18-54-21-19-53(5)20-22-54)25-32(24-29)49-40-28-33(15-16-47-40)60-39-14-13-36(34-11-9-10-12-35(34)39)50-43(56)51-37-26-31(44(2,3)46(4)45)27-38(41(37)59-6)52-61(7,57)58/h1,9-16,23-28,52H,17-22H2,2-7H3,(H,47,49)(H,48,55)(H2,50,51,56).

What are the key properties of 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide?

3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 1072.81 g/mol, XLogP of 8.47, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethynyl-5-[[4-[4-[[5-[2-[iodo(methyl)-λ3-iodanyl]propan-2-yl]-3-(methanesulfonamido)-2-methoxyphenyl]carbamoylamino]naphthalen-1-yl]oxy-2-pyridinyl]amino]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 147288551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).