[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

C47H45ClFN7O5S — CID 130247027

IUPAC[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](N)C(=O)Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)n1
InChIInChI=1S/C47H45ClFN7O5S/c1-29-34(16-17-39(42(29)48)59-25-24-56-22-20-55(2)21-23-56)40-41-45(52-28-53-46(41)62-43(40)30-12-14-32(49)15-13-30)61-47(57)36(50)26-31-8-4-6-10-37(31)60-27-33-18-19-51-44(54-33)35-9-5-7-11-38(35)58-3/h4-19,28,36H,20-27,50H2,1-3H3/t36-/m1/s1
InChIKeyINYRVVJHQGVTHA-PSXMRANNSA-N
MW874.44 g/mol
LogP8.27
Rot. Bonds15

About [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate

[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (PubChem CID 130247027) has the molecular formula C47H45ClFN7O5S and a molecular weight of 874.44 g/mol. Its IUPAC name is [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Name[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
PubChem CID130247027
Molecular FormulaC47H45ClFN7O5S
Molecular Weight874.44 g/mol
Exact Mass873.29
IUPAC Name[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](N)C(=O)Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)n1
InChIInChI=1S/C47H45ClFN7O5S/c1-29-34(16-17-39(42(29)48)59-25-24-56-22-20-55(2)21-23-56)40-41-45(52-28-53-46(41)62-43(40)30-12-14-32(49)15-13-30)61-47(57)36(50)26-31-8-4-6-10-37(31)60-27-33-18-19-51-44(54-33)35-9-5-7-11-38(35)58-3/h4-19,28,36H,20-27,50H2,1-3H3/t36-/m1/s1
InChIKeyINYRVVJHQGVTHA-PSXMRANNSA-N
XLogP8.27
TPSA138.05 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.44
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The IUPAC name of [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate (CID 130247027) is [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate.
What is the SMILES notation for [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The canonical SMILES for [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](N)C(=O)Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)n1.
What is the InChIKey of [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
The InChIKey is INYRVVJHQGVTHA-PSXMRANNSA-N. The full InChI is InChI=1S/C47H45ClFN7O5S/c1-29-34(16-17-39(42(29)48)59-25-24-56-22-20-55(2)21-23-56)40-41-45(52-28-53-46(41)62-43(40)30-12-14-32(49)15-13-30)61-47(57)36(50)26-31-8-4-6-10-37(31)60-27-33-18-19-51-44(54-33)35-9-5-7-11-38(35)58-3/h4-19,28,36H,20-27,50H2,1-3H3/t36-/m1/s1.
What are the key properties of [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate?
[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate has a molecular weight of 874.44 g/mol, XLogP of 8.27, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl] (2R)-2-amino-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoate is sourced from PubChem (CID 130247027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).