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

C38H42ClF3N6O5S — CID 118157200

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-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
SMILESCCCCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(C(F)(F)F)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C38H42ClF3N6O5S/c1-4-5-14-48-26(12-13-45-48)22-52-28-9-7-6-8-25(28)21-30(37(49)50)53-35-32-31(34(38(40,41)42)54-36(32)44-23-43-35)27-10-11-29(33(39)24(27)2)51-20-19-47-17-15-46(3)16-18-47/h6-13,23,30H,4-5,14-22H2,1-3H3,(H,49,50)/t30-/m1/s1
InChIKeyIOAWLMGTXFAHNF-SSEXGKCCSA-N
MW787.30 g/mol
LogP7.62
Rot. Bonds16

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-(trifluoromethyl)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-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (PubChem CID 118157200) has the molecular formula C38H42ClF3N6O5S and a molecular weight of 787.30 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-(trifluoromethyl)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-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
PubChem CID118157200
Molecular FormulaC38H42ClF3N6O5S
Molecular Weight787.30 g/mol
Exact Mass786.26
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-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid
SMILESCCCCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(C(F)(F)F)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C38H42ClF3N6O5S/c1-4-5-14-48-26(12-13-45-48)22-52-28-9-7-6-8-25(28)21-30(37(49)50)53-35-32-31(34(38(40,41)42)54-36(32)44-23-43-35)27-10-11-29(33(39)24(27)2)51-20-19-47-17-15-46(3)16-18-47/h6-13,23,30H,4-5,14-22H2,1-3H3,(H,49,50)/t30-/m1/s1
InChIKeyIOAWLMGTXFAHNF-SSEXGKCCSA-N
XLogP7.62
TPSA115.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.30
LogP ≤ 57.62
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-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid (CID 118157200) 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-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is CCCCn1nccc1COc1ccccc1C[C@@H](Oc1ncnc2sc(C(F)(F)F)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-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid?
The InChIKey is IOAWLMGTXFAHNF-SSEXGKCCSA-N. The full InChI is InChI=1S/C38H42ClF3N6O5S/c1-4-5-14-48-26(12-13-45-48)22-52-28-9-7-6-8-25(28)21-30(37(49)50)53-35-32-31(34(38(40,41)42)54-36(32)44-23-43-35)27-10-11-29(33(39)24(27)2)51-20-19-47-17-15-46(3)16-18-47/h6-13,23,30H,4-5,14-22H2,1-3H3,(H,49,50)/t30-/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-(trifluoromethyl)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-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid has a molecular weight of 787.30 g/mol, XLogP of 7.62, 16 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-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 118157200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).