(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

C47H45ClFN7O5S — CID 135340029

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]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Nc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C47H45ClFN7O5S/c1-29-34(16-17-39(42(29)48)60-25-24-56-22-20-55(2)21-23-56)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)54-36(47(57)58)26-31-8-4-6-10-37(31)61-27-33-18-19-50-44(53-33)35-9-5-7-11-38(35)59-3/h4-19,28,36H,20-27H2,1-3H3,(H,57,58)(H,51,52,54)/t36-/m1/s1
InChIKeyNBODRQUVHHMFOO-PSXMRANNSA-N
MW874.44 g/mol
LogP8.90
Rot. Bonds16

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]amino]-3-[2-[[2-(2-methoxyphenyl)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]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 135340029) has the molecular formula C47H45ClFN7O5S and a molecular weight of 874.44 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]amino]-3-[2-[[2-(2-methoxyphenyl)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]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID135340029
Molecular FormulaC47H45ClFN7O5S
Molecular Weight874.44 g/mol
Exact Mass873.29
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]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Nc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1
InChIInChI=1S/C47H45ClFN7O5S/c1-29-34(16-17-39(42(29)48)60-25-24-56-22-20-55(2)21-23-56)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)54-36(47(57)58)26-31-8-4-6-10-37(31)61-27-33-18-19-50-44(53-33)35-9-5-7-11-38(35)59-3/h4-19,28,36H,20-27H2,1-3H3,(H,57,58)(H,51,52,54)/t36-/m1/s1
InChIKeyNBODRQUVHHMFOO-PSXMRANNSA-N
XLogP8.90
TPSA135.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.44
LogP ≤ 58.90
H-Bond Donors ≤ 52
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]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 (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?
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]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid (CID 135340029) 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]amino]-3-[2-[[2-(2-methoxyphenyl)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]amino]-3-[2-[[2-(2-methoxyphenyl)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]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Nc2ncnc3sc(-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]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is NBODRQUVHHMFOO-PSXMRANNSA-N. The full InChI is InChI=1S/C47H45ClFN7O5S/c1-29-34(16-17-39(42(29)48)60-25-24-56-22-20-55(2)21-23-56)40-41-45(51-28-52-46(41)62-43(40)30-12-14-32(49)15-13-30)54-36(47(57)58)26-31-8-4-6-10-37(31)61-27-33-18-19-50-44(53-33)35-9-5-7-11-38(35)59-3/h4-19,28,36H,20-27H2,1-3H3,(H,57,58)(H,51,52,54)/t36-/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]amino]-3-[2-[[2-(2-methoxyphenyl)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]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 874.44 g/mol, XLogP of 8.90, 16 rotatable bonds, 2 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]amino]-3-[2-[[2-(2-methoxyphenyl)pyrimidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 135340029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).