(4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C85H104ClFN9O18S+ — CID 155325134

IUPAC(4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
SMILESCNCC(=O)Nc1ccc(C[N+]2(C)CCN(CCOc3ccc(-c4c(-c5ccc(F)cc5)sc5ncnc(OC(Cc6ccccc6OCc6ccnc(-c7ccccc7OC)n6)C(=O)OCc6ccc(OC)cc6)c45)c(C)c3Cl)CC2)c(CN(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)c1
InChIInChI=1S/C85H103ClFN9O18S/c1-60-70(77-78-82(90-59-91-83(78)115-80(77)62-18-21-66(87)22-19-62)114-75(84(98)113-57-61-16-24-69(101-6)25-17-61)53-63-12-8-10-14-72(63)112-58-68-28-29-89-81(93-68)71-13-9-11-15-73(71)102-7)26-27-74(79(60)86)110-35-32-95-30-33-96(4,34-31-95)56-64-20-23-67(92-76(97)54-88-2)52-65(64)55-94(3)85(99)111-51-50-109-49-48-108-47-46-107-45-44-106-43-42-105-41-40-104-39-38-103-37-36-100-5/h8-29,52,59,75,88H,30-51,53-58H2,1-7H3/p+1
InChIKeyBNRNBDVWDAIGKG-UHFFFAOYSA-O
MW1626.33 g/mol
LogP11.74
Rot. Bonds50

About (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

(4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 155325134) has the molecular formula C85H104ClFN9O18S+ and a molecular weight of 1626.33 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
PubChem CID155325134
Molecular FormulaC85H104ClFN9O18S+
Molecular Weight1626.33 g/mol
Exact Mass1624.69
IUPAC Name(4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
SMILESCNCC(=O)Nc1ccc(C[N+]2(C)CCN(CCOc3ccc(-c4c(-c5ccc(F)cc5)sc5ncnc(OC(Cc6ccccc6OCc6ccnc(-c7ccccc7OC)n6)C(=O)OCc6ccc(OC)cc6)c45)c(C)c3Cl)CC2)c(CN(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)c1
InChIInChI=1S/C85H103ClFN9O18S/c1-60-70(77-78-82(90-59-91-83(78)115-80(77)62-18-21-66(87)22-19-62)114-75(84(98)113-57-61-16-24-69(101-6)25-17-61)53-63-12-8-10-14-72(63)112-58-68-28-29-89-81(93-68)71-13-9-11-15-73(71)102-7)26-27-74(79(60)86)110-35-32-95-30-33-96(4,34-31-95)56-64-20-23-67(92-76(97)54-88-2)52-65(64)55-94(3)85(99)111-51-50-109-49-48-108-47-46-107-45-44-106-43-42-105-41-40-104-39-38-103-37-36-100-5/h8-29,52,59,75,88H,30-51,53-58H2,1-7H3/p+1
InChIKeyBNRNBDVWDAIGKG-UHFFFAOYSA-O
XLogP11.74
TPSA271.76 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds50
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001626.33
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

Mik-665
CID 118163156
(7R,16R)-19,23-dichloro-10-{[2-(4-{[(2R)-1,4-dioxan-2-yl]methoxy}phenyl)pyrimidin-4-yl]methoxy}-1-(4-fluorophenyl)-20,22-dimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7,8,15,16-tetrahydro-18,21-etheno-13,9-(metheno)-6,14,17-trioxa-2-thia-3,5-diazacyclononadeca[1,2,3-cd]indene-7-carboxylic acid
CID 137517950
Abbv467 hydrate
CID 137517954
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 118157243
(2~{R})-2-[5-[3-chloranyl-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-(pyrazin-2-ylmethoxy)phenyl]propanoic acid
CID 154815662
(2R)-2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 135340029
(2R)-2-[[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-prop-1-ynylthieno[2,3-d]pyrimidin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 135340061
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
CID 155324704
(2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
CID 162643013
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(3-methyl-4-pyridinyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
CID 162643053
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-pyridin-4-ylpyrimidin-4-yl)methoxy]phenyl]propanoic acid
CID 162644966
(2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[(2-methoxypyrimidin-4-yl)methoxy]phenyl]propanoic acid
CID 162645086

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 155325134) is (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is CNCC(=O)Nc1ccc(C[N+]2(C)CCN(CCOc3ccc(-c4c(-c5ccc(F)cc5)sc5ncnc(OC(Cc6ccccc6OCc6ccnc(-c7ccccc7OC)n6)C(=O)OCc6ccc(OC)cc6)c45)c(C)c3Cl)CC2)c(CN(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOC)c1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The InChIKey is BNRNBDVWDAIGKG-UHFFFAOYSA-O. The full InChI is InChI=1S/C85H103ClFN9O18S/c1-60-70(77-78-82(90-59-91-83(78)115-80(77)62-18-21-66(87)22-19-62)114-75(84(98)113-57-61-16-24-69(101-6)25-17-61)53-63-12-8-10-14-72(63)112-58-68-28-29-89-81(93-68)71-13-9-11-15-73(71)102-7)26-27-74(79(60)86)110-35-32-95-30-33-96(4,34-31-95)56-64-20-23-67(92-76(97)54-88-2)52-65(64)55-94(3)85(99)111-51-50-109-49-48-108-47-46-107-45-44-106-43-42-105-41-40-104-39-38-103-37-36-100-5/h8-29,52,59,75,88H,30-51,53-58H2,1-7H3/p+1.
What are the key properties of (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
(4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 1626.33 g/mol, XLogP of 11.74, 50 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[5-[3-chloro-4-[2-[4-[[2-[[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyl-methylamino]methyl]-4-[[2-(methylamino)acetyl]amino]phenyl]methyl]-4-methylpiperazin-4-ium-1-yl]ethoxy]-2-methylphenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 155325134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).