9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C17H18F3N5O4 — CID 44628804

IUPAC9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2oc3c(N4CCNCC4)nc(N)nc3c12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N5O2.C2HF3O2/c1-21-9-3-2-4-10-11(9)12-13(22-10)14(19-15(16)18-12)20-7-5-17-6-8-20;3-2(4,5)1(6)7/h2-4,17H,5-8H2,1H3,(H2,16,18,19);(H,6,7)
InChIKeyOUSPXDXITVWODS-UHFFFAOYSA-N
MW413.36 g/mol
LogP2.01
Rot. Bonds2

About 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44628804) has the molecular formula C17H18F3N5O4 and a molecular weight of 413.36 g/mol. Its IUPAC name is 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44628804
Molecular FormulaC17H18F3N5O4
Molecular Weight413.36 g/mol
Exact Mass413.13
IUPAC Name9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2oc3c(N4CCNCC4)nc(N)nc3c12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H17N5O2.C2HF3O2/c1-21-9-3-2-4-10-11(9)12-13(22-10)14(19-15(16)18-12)20-7-5-17-6-8-20;3-2(4,5)1(6)7/h2-4,17H,5-8H2,1H3,(H2,16,18,19);(H,6,7)
InChIKeyOUSPXDXITVWODS-UHFFFAOYSA-N
XLogP2.01
TPSA126.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 44628804) is 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1cccc2oc3c(N4CCNCC4)nc(N)nc3c12.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OUSPXDXITVWODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2.C2HF3O2/c1-21-9-3-2-4-10-11(9)12-13(22-10)14(19-15(16)18-12)20-7-5-17-6-8-20;3-2(4,5)1(6)7/h2-4,17H,5-8H2,1H3,(H2,16,18,19);(H,6,7).
What are the key properties of 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 413.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44628804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).