(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

C46H43ClFN7O5S — CID 162643053

IUPAC(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
SMILESCc1cnccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C46H43ClFN7O5S/c1-28-25-49-16-15-34(28)43-50-17-14-33(53-43)26-59-36-7-5-4-6-31(36)24-38(46(56)57)60-44-40-39(42(61-45(40)52-27-51-44)30-8-10-32(48)11-9-30)35-12-13-37(41(47)29(35)2)58-23-22-55-20-18-54(3)19-21-55/h4-17,25,27,38H,18-24,26H2,1-3H3,(H,56,57)/t38-/m1/s1
InChIKeyAICMIYUBSKBZKC-KXQOOQHDSA-N
MW860.41 g/mol
LogP8.57
Rot. Bonds15

About (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

(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 (PubChem CID 162643053) has the molecular formula C46H43ClFN7O5S and a molecular weight of 860.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162643053
Molecular FormulaC46H43ClFN7O5S
Molecular Weight860.41 g/mol
Exact Mass859.27
IUPAC Name(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
SMILESCc1cnccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C46H43ClFN7O5S/c1-28-25-49-16-15-34(28)43-50-17-14-33(53-43)26-59-36-7-5-4-6-31(36)24-38(46(56)57)60-44-40-39(42(61-45(40)52-27-51-44)30-8-10-32(48)11-9-30)35-12-13-37(41(47)29(35)2)58-23-22-55-20-18-54(3)19-21-55/h4-17,25,27,38H,18-24,26H2,1-3H3,(H,56,57)/t38-/m1/s1
InChIKeyAICMIYUBSKBZKC-KXQOOQHDSA-N
XLogP8.57
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.41
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cnccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1.
What is the InChIKey of (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?
The InChIKey is AICMIYUBSKBZKC-KXQOOQHDSA-N. The full InChI is InChI=1S/C46H43ClFN7O5S/c1-28-25-49-16-15-34(28)43-50-17-14-33(53-43)26-59-36-7-5-4-6-31(36)24-38(46(56)57)60-44-40-39(42(61-45(40)52-27-51-44)30-8-10-32(48)11-9-30)35-12-13-37(41(47)29(35)2)58-23-22-55-20-18-54(3)19-21-55/h4-17,25,27,38H,18-24,26H2,1-3H3,(H,56,57)/t38-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 860.41 g/mol, XLogP of 8.57, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162643053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).