[3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate

C23H19F3N4O3S — CID 89438910

IUPAC[3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(Nc2ncnc3cc(-c4cc(CN5CCCC5)co4)sc23)c1)C(F)(F)F
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)22(31)33-16-5-3-4-15(9-16)29-21-20-17(27-13-28-21)10-19(34-20)18-8-14(12-32-18)11-30-6-1-2-7-30/h3-5,8-10,12-13H,1-2,6-7,11H2,(H,27,28,29)
InChIKeyQMXYJCGFNOCSIF-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.76
Rot. Bonds6

About [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate

[3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate (PubChem CID 89438910) has the molecular formula C23H19F3N4O3S and a molecular weight of 488.49 g/mol. Its IUPAC name is [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate
PubChem CID89438910
Molecular FormulaC23H19F3N4O3S
Molecular Weight488.49 g/mol
Exact Mass488.11
IUPAC Name[3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1cccc(Nc2ncnc3cc(-c4cc(CN5CCCC5)co4)sc23)c1)C(F)(F)F
InChIInChI=1S/C23H19F3N4O3S/c24-23(25,26)22(31)33-16-5-3-4-15(9-16)29-21-20-17(27-13-28-21)10-19(34-20)18-8-14(12-32-18)11-30-6-1-2-7-30/h3-5,8-10,12-13H,1-2,6-7,11H2,(H,27,28,29)
InChIKeyQMXYJCGFNOCSIF-UHFFFAOYSA-N
XLogP5.76
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate (CID 89438910) is [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate is O=C(Oc1cccc(Nc2ncnc3cc(-c4cc(CN5CCCC5)co4)sc23)c1)C(F)(F)F.
What is the InChIKey of [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is QMXYJCGFNOCSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O3S/c24-23(25,26)22(31)33-16-5-3-4-15(9-16)29-21-20-17(27-13-28-21)10-19(34-20)18-8-14(12-32-18)11-30-6-1-2-7-30/h3-5,8-10,12-13H,1-2,6-7,11H2,(H,27,28,29).
What are the key properties of [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate?
[3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 488.49 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 89438910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).