3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid

C21H21F3N4O5S — CID 59416226

IUPAC3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O5S/c22-21(23,24)12-33-14-5-3-13(4-6-14)28-19(32)18-15(7-9-26-18)27-20(28)34-11-1-2-16(29)25-10-8-17(30)31/h3-7,9,26H,1-2,8,10-12H2,(H,25,29)(H,30,31)
InChIKeyAVBTWDHNKOEJAS-UHFFFAOYSA-N
MW498.48 g/mol
LogP3.12
Rot. Bonds11

About 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid

3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid (PubChem CID 59416226) has the molecular formula C21H21F3N4O5S and a molecular weight of 498.48 g/mol. Its IUPAC name is 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid
PubChem CID59416226
Molecular FormulaC21H21F3N4O5S
Molecular Weight498.48 g/mol
Exact Mass498.12
IUPAC Name3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid
SMILESO=C(O)CCNC(=O)CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C21H21F3N4O5S/c22-21(23,24)12-33-14-5-3-13(4-6-14)28-19(32)18-15(7-9-26-18)27-20(28)34-11-1-2-16(29)25-10-8-17(30)31/h3-7,9,26H,1-2,8,10-12H2,(H,25,29)(H,30,31)
InChIKeyAVBTWDHNKOEJAS-UHFFFAOYSA-N
XLogP3.12
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid?
The IUPAC name of 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid (CID 59416226) is 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid.
What is the SMILES notation for 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid?
The canonical SMILES for 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid is O=C(O)CCNC(=O)CCCSc1nc2cc[nH]c2c(=O)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid?
The InChIKey is AVBTWDHNKOEJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O5S/c22-21(23,24)12-33-14-5-3-13(4-6-14)28-19(32)18-15(7-9-26-18)27-20(28)34-11-1-2-16(29)25-10-8-17(30)31/h3-7,9,26H,1-2,8,10-12H2,(H,25,29)(H,30,31).
What are the key properties of 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid?
3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid has a molecular weight of 498.48 g/mol, XLogP of 3.12, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]butanoylamino]propanoic acid is sourced from PubChem (CID 59416226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).