4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H14F5N5O3 — CID 67428861

IUPAC4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CC3CC2CN3)c2oc3ccc(F)c(F)c3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13F2N5O.C2HF3O2/c16-8-1-2-9-10(11(8)17)12-13(23-9)14(21-15(18)20-12)22-5-6-3-7(22)4-19-6;3-2(4,5)1(6)7/h1-2,6-7,19H,3-5H2,(H2,18,20,21);(H,6,7)
InChIKeyYBNOMZOKTFUYQX-UHFFFAOYSA-N
MW431.32 g/mol
LogP2.42
Rot. Bonds1

About 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67428861) has the molecular formula C17H14F5N5O3 and a molecular weight of 431.32 g/mol. Its IUPAC name is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67428861
Molecular FormulaC17H14F5N5O3
Molecular Weight431.32 g/mol
Exact Mass431.10
IUPAC Name4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CC3CC2CN3)c2oc3ccc(F)c(F)c3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H13F2N5O.C2HF3O2/c16-8-1-2-9-10(11(8)17)12-13(23-9)14(21-15(18)20-12)22-5-6-3-7(22)4-19-6;3-2(4,5)1(6)7/h1-2,6-7,19H,3-5H2,(H2,18,20,21);(H,6,7)
InChIKeyYBNOMZOKTFUYQX-UHFFFAOYSA-N
XLogP2.42
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 67428861) is 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nc(N2CC3CC2CN3)c2oc3ccc(F)c(F)c3c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YBNOMZOKTFUYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N5O.C2HF3O2/c16-8-1-2-9-10(11(8)17)12-13(23-9)14(21-15(18)20-12)22-5-6-3-7(22)4-19-6;3-2(4,5)1(6)7/h1-2,6-7,19H,3-5H2,(H2,18,20,21);(H,6,7).
What are the key properties of 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 431.32 g/mol, XLogP of 2.42, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67428861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).