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

C43H46ClFN6O5S — CID 162643013

IUPAC(2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
SMILESCCCCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C43H46ClFN6O5S/c1-4-5-18-51-32(16-17-48-51)26-55-34-9-7-6-8-30(34)25-36(43(52)53)56-41-38-37(40(57-42(38)47-27-46-41)29-10-12-31(45)13-11-29)33-14-15-35(39(44)28(33)2)54-24-23-50-21-19-49(3)20-22-50/h6-17,27,36H,4-5,18-26H2,1-3H3,(H,52,53)/t36-/m1/s1
InChIKeyGRLWXWQLTFVMKK-PSXMRANNSA-N
MW813.40 g/mol
LogP8.40
Rot. Bonds17

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

(2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (PubChem CID 162643013) has the molecular formula C43H46ClFN6O5S and a molecular weight of 813.40 g/mol. Its IUPAC name is (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
PubChem CID162643013
Molecular FormulaC43H46ClFN6O5S
Molecular Weight813.40 g/mol
Exact Mass812.29
IUPAC Name(2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
SMILESCCCCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C43H46ClFN6O5S/c1-4-5-18-51-32(16-17-48-51)26-55-34-9-7-6-8-30(34)25-36(43(52)53)56-41-38-37(40(57-42(38)47-27-46-41)29-10-12-31(45)13-11-29)33-14-15-35(39(44)28(33)2)54-24-23-50-21-19-49(3)20-22-50/h6-17,27,36H,4-5,18-26H2,1-3H3,(H,52,53)/t36-/m1/s1
InChIKeyGRLWXWQLTFVMKK-PSXMRANNSA-N
XLogP8.40
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.40
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?
The IUPAC name of (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (CID 162643013) is (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?
The canonical SMILES for (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is CCCCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(-c3ccc(F)cc3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O.
What is the InChIKey of (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?
The InChIKey is GRLWXWQLTFVMKK-PSXMRANNSA-N. The full InChI is InChI=1S/C43H46ClFN6O5S/c1-4-5-18-51-32(16-17-48-51)26-55-34-9-7-6-8-30(34)25-36(43(52)53)56-41-38-37(40(57-42(38)47-27-46-41)29-10-12-31(45)13-11-29)33-14-15-35(39(44)28(33)2)54-24-23-50-21-19-49(3)20-22-50/h6-17,27,36H,4-5,18-26H2,1-3H3,(H,52,53)/t36-/m1/s1.
What are the key properties of (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?
(2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid has a molecular weight of 813.40 g/mol, XLogP of 8.40, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-[(2-butylpyrazol-3-yl)methoxy]phenyl]-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 162643013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).