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

C47H44ClF2N7O6S — CID 155324747

IUPAC2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnc3sc(-c4cc(N)c(F)c(F)c4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C47H44ClF2N7O6S/c1-27-31(12-13-37(41(27)48)61-21-20-57-18-16-56(2)17-19-57)39-40-45(53-26-54-46(40)64-43(39)29-22-33(49)42(50)34(51)23-29)63-38(47(58)59)24-28-8-4-6-10-35(28)62-25-30-14-15-52-44(55-30)32-9-5-7-11-36(32)60-3/h4-15,22-23,26,38H,16-21,24-25,51H2,1-3H3,(H,58,59)
InChIKeyMEHUQZMDYRHEKR-UHFFFAOYSA-N
MW908.43 g/mol
LogP8.59
Rot. Bonds16

About 2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 155324747) has the molecular formula C47H44ClF2N7O6S and a molecular weight of 908.43 g/mol. Its IUPAC name is 2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID155324747
Molecular FormulaC47H44ClF2N7O6S
Molecular Weight908.43 g/mol
Exact Mass907.27
IUPAC Name2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnc3sc(-c4cc(N)c(F)c(F)c4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C47H44ClF2N7O6S/c1-27-31(12-13-37(41(27)48)61-21-20-57-18-16-56(2)17-19-57)39-40-45(53-26-54-46(40)64-43(39)29-22-33(49)42(50)34(51)23-29)63-38(47(58)59)24-28-8-4-6-10-35(28)62-25-30-14-15-52-44(55-30)32-9-5-7-11-36(32)60-3/h4-15,22-23,26,38H,16-21,24-25,51H2,1-3H3,(H,58,59)
InChIKeyMEHUQZMDYRHEKR-UHFFFAOYSA-N
XLogP8.59
TPSA158.28 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.43
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 155324747) is 2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1.
What is the InChIKey of 2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is MEHUQZMDYRHEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44ClF2N7O6S/c1-27-31(12-13-37(41(27)48)61-21-20-57-18-16-56(2)17-19-57)39-40-45(53-26-54-46(40)64-43(39)29-22-33(49)42(50)34(51)23-29)63-38(47(58)59)24-28-8-4-6-10-35(28)62-25-30-14-15-52-44(55-30)32-9-5-7-11-36(32)60-3/h4-15,22-23,26,38H,16-21,24-25,51H2,1-3H3,(H,58,59).
What are the key properties of 2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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 908.43 g/mol, XLogP of 8.59, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-amino-4,5-difluorophenyl)-5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]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 155324747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).