2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C71H75ClF2N13O13S+ — CID 167085579

About 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 167085579) has the molecular formula C71H75ClF2N13O13S+ and a molecular weight of 1423.97 g/mol. Its IUPAC name is 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 167085579
• Molecular Formula: C71H75ClF2N13O13S+
• Molecular Weight: 1423.97 g/mol
• Exact Mass: 1422.50
• IUPAC Name: 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnc3sc(-c4cc(N)c(F)c(F)c4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN7C(=O)C=CC7=O)cc6)CC5)c(Cl)c4C)c23)C(=O)O)n1
• InChI: InChI=1S/C71H74ClF2N13O13S/c1-42-48(61-62-68(80-41-81-69(62)101-65(61)45-35-50(73)64(74)51(75)36-45)100-56(70(93)94)37-44-9-4-6-12-53(44)99-40-47-22-25-77-66(82-47)49-10-5-7-13-54(49)96-3)18-19-55(63(42)72)98-34-28-85-26-30-87(2,31-27-85)39-43-14-16-46(17-15-43)83-67(92)52(11-8-24-78-71(76)95)84-58(89)38-79-57(88)23-32-97-33-29-86-59(90)20-21-60(86)91/h4-7,9-10,12-22,25,35-36,41,52,56H,8,11,23-24,26-34,37-40,75H2,1-3H3,(H6-,76,78,79,83,84,88,89,92,93,94,95)/p+1
• InChIKey: DGGQNROSACRWEE-UHFFFAOYSA-O
• XLogP: 7.63
• TPSA: 344.07 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1423.97
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 167085579) is 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnc3sc(-c4cc(N)c(F)c(F)c4)c(-c4ccc(OCCN5CC[N+](C)(Cc6ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCOCCN7C(=O)C=CC7=O)cc6)CC5)c(Cl)c4C)c23)C(=O)O)n1.

What is the InChIKey of 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

The InChIKey is DGGQNROSACRWEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H74ClF2N13O13S/c1-42-48(61-62-68(80-41-81-69(62)101-65(61)45-35-50(73)64(74)51(75)36-45)100-56(70(93)94)37-44-9-4-6-12-53(44)99-40-47-22-25-77-66(82-47)49-10-5-7-13-54(49)96-3)18-19-55(63(42)72)98-34-28-85-26-30-87(2,31-27-85)39-43-14-16-46(17-15-43)83-67(92)52(11-8-24-78-71(76)95)84-58(89)38-79-57(88)23-32-97-33-29-86-59(90)20-21-60(86)91/h4-7,9-10,12-22,25,35-36,41,52,56H,8,11,23-24,26-34,37-40,75H2,1-3H3,(H6-,76,78,79,83,84,88,89,92,93,94,95)/p+1.

What are the key properties of 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?

2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 1423.97 g/mol, XLogP of 7.63, 33 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(3-amino-4,5-difluorophenyl)-5-[4-[2-[4-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-3-chloro-2-methylphenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 167085579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).