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

C41H45ClFN7O5S — CID 135340137

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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCCCCn1nccc1COc1ccccc1C[C@@H](Nc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C41H45ClFN7O5S/c1-4-5-16-50-28(14-15-46-50)24-54-31-9-7-6-8-27(31)23-30(41(51)52)47-39-36-35(38(33-12-13-34(43)55-33)56-40(36)45-25-44-39)29-10-11-32(37(42)26(29)2)53-22-21-49-19-17-48(3)18-20-49/h6-15,25,30H,4-5,16-24H2,1-3H3,(H,51,52)(H,44,45,47)/t30-/m1/s1
InChIKeyUOMCQWCGMKKFPA-SSEXGKCCSA-N
MW802.37 g/mol
LogP8.03
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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (PubChem CID 135340137) has the molecular formula C41H45ClFN7O5S and a molecular weight of 802.37 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
PubChem CID135340137
Molecular FormulaC41H45ClFN7O5S
Molecular Weight802.37 g/mol
Exact Mass801.29
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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
SMILESCCCCn1nccc1COc1ccccc1C[C@@H](Nc1ncnc2sc(-c3ccc(F)o3)c(-c3ccc(OCCN4CCN(C)CC4)c(Cl)c3C)c12)C(=O)O
InChIInChI=1S/C41H45ClFN7O5S/c1-4-5-16-50-28(14-15-46-50)24-54-31-9-7-6-8-27(31)23-30(41(51)52)47-39-36-35(38(33-12-13-34(43)55-33)56-40(36)45-25-44-39)29-10-11-32(37(42)26(29)2)53-22-21-49-19-17-48(3)18-20-49/h6-15,25,30H,4-5,16-24H2,1-3H3,(H,51,52)(H,44,45,47)/t30-/m1/s1
InChIKeyUOMCQWCGMKKFPA-SSEXGKCCSA-N
XLogP8.03
TPSA131.01 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.37
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid (CID 135340137) 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is CCCCn1nccc1COc1ccccc1C[C@@H](Nc1ncnc2sc(-c3ccc(F)o3)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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is UOMCQWCGMKKFPA-SSEXGKCCSA-N. The full InChI is InChI=1S/C41H45ClFN7O5S/c1-4-5-16-50-28(14-15-46-50)24-54-31-9-7-6-8-27(31)23-30(41(51)52)47-39-36-35(38(33-12-13-34(43)55-33)56-40(36)45-25-44-39)29-10-11-32(37(42)26(29)2)53-22-21-49-19-17-48(3)18-20-49/h6-15,25,30H,4-5,16-24H2,1-3H3,(H,51,52)(H,44,45,47)/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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 802.37 g/mol, XLogP of 8.03, 17 rotatable bonds, 2 hydrogen bond donors, and 12 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-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 135340137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).