2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

C48H46ClFN6O5S — CID 135322841

IUPAC2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2CC(Nc2nccc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C48H46ClFN6O5S/c1-30-35(16-17-40(44(30)49)60-27-26-56-24-22-55(2)23-25-56)42-43-41(62-45(42)31-12-14-33(50)15-13-31)19-21-52-47(43)54-37(48(57)58)28-32-8-4-6-10-38(32)61-29-34-18-20-51-46(53-34)36-9-5-7-11-39(36)59-3/h4-21,37H,22-29H2,1-3H3,(H,52,54)(H,57,58)
InChIKeyPIOZVWHMGOKZNN-UHFFFAOYSA-N
MW873.45 g/mol
LogP9.51
Rot. Bonds16

About 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid

2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135322841) has the molecular formula C48H46ClFN6O5S and a molecular weight of 873.45 g/mol. Its IUPAC name is 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID135322841
Molecular FormulaC48H46ClFN6O5S
Molecular Weight873.45 g/mol
Exact Mass872.29
IUPAC Name2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2CC(Nc2nccc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C48H46ClFN6O5S/c1-30-35(16-17-40(44(30)49)60-27-26-56-24-22-55(2)23-25-56)42-43-41(62-45(42)31-12-14-33(50)15-13-31)19-21-52-47(43)54-37(48(57)58)28-32-8-4-6-10-38(32)61-29-34-18-20-51-46(53-34)36-9-5-7-11-39(36)59-3/h4-21,37H,22-29H2,1-3H3,(H,52,54)(H,57,58)
InChIKeyPIOZVWHMGOKZNN-UHFFFAOYSA-N
XLogP9.51
TPSA122.17 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.45
LogP ≤ 59.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-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-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135322841) is 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2CC(Nc2nccc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1.
What is the InChIKey of 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is PIOZVWHMGOKZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46ClFN6O5S/c1-30-35(16-17-40(44(30)49)60-27-26-56-24-22-55(2)23-25-56)42-43-41(62-45(42)31-12-14-33(50)15-13-31)19-21-52-47(43)54-37(48(57)58)28-32-8-4-6-10-38(32)61-29-34-18-20-51-46(53-34)36-9-5-7-11-39(36)59-3/h4-21,37H,22-29H2,1-3H3,(H,52,54)(H,57,58).
What are the key properties of 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 873.45 g/mol, XLogP of 9.51, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-(4-fluorophenyl)thieno[3,2-c]pyridin-4-yl]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 135322841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).