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

C18H20F3N5O4 — CID 44628805

IUPAC9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2oc3c(N4CCN(C)CC4)nc(N)nc3c12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2.C2HF3O2/c1-20-6-8-21(9-7-20)15-14-13(18-16(17)19-15)12-10(22-2)4-3-5-11(12)23-14;3-2(4,5)1(6)7/h3-5H,6-9H2,1-2H3,(H2,17,18,19);(H,6,7)
InChIKeyADYSGXASAITGHO-UHFFFAOYSA-N
MW427.38 g/mol
LogP2.35
Rot. Bonds2

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

9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44628805) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44628805
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1cccc2oc3c(N4CCN(C)CC4)nc(N)nc3c12.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2.C2HF3O2/c1-20-6-8-21(9-7-20)15-14-13(18-16(17)19-15)12-10(22-2)4-3-5-11(12)23-14;3-2(4,5)1(6)7/h3-5H,6-9H2,1-2H3,(H2,17,18,19);(H,6,7)
InChIKeyADYSGXASAITGHO-UHFFFAOYSA-N
XLogP2.35
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 44628805) is 9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1cccc2oc3c(N4CCN(C)CC4)nc(N)nc3c12.O=C(O)C(F)(F)F.
What is the InChIKey of 9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ADYSGXASAITGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.C2HF3O2/c1-20-6-8-21(9-7-20)15-14-13(18-16(17)19-15)12-10(22-2)4-3-5-11(12)23-14;3-2(4,5)1(6)7/h3-5H,6-9H2,1-2H3,(H2,17,18,19);(H,6,7).
What are the key properties of 9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 427.38 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44628805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).