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

C18H20F3N5O4 — CID 44628806

IUPAC8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2oc3c(N4CCN(C)CC4)nc(N)nc3c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2.C2HF3O2/c1-20-5-7-21(8-6-20)15-14-13(18-16(17)19-15)11-9-10(22-2)3-4-12(11)23-14;3-2(4,5)1(6)7/h3-4,9H,5-8H2,1-2H3,(H2,17,18,19);(H,6,7)
InChIKeyMPNWFJOUCHMCJD-UHFFFAOYSA-N
MW427.38 g/mol
LogP2.35
Rot. Bonds2

About 8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44628806) has the molecular formula C18H20F3N5O4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44628806
Molecular FormulaC18H20F3N5O4
Molecular Weight427.38 g/mol
Exact Mass427.15
IUPAC Name8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2oc3c(N4CCN(C)CC4)nc(N)nc3c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N5O2.C2HF3O2/c1-20-5-7-21(8-6-20)15-14-13(18-16(17)19-15)11-9-10(22-2)3-4-12(11)23-14;3-2(4,5)1(6)7/h3-4,9H,5-8H2,1-2H3,(H2,17,18,19);(H,6,7)
InChIKeyMPNWFJOUCHMCJD-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 8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 44628806) is 8-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 8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is COc1ccc2oc3c(N4CCN(C)CC4)nc(N)nc3c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MPNWFJOUCHMCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2.C2HF3O2/c1-20-5-7-21(8-6-20)15-14-13(18-16(17)19-15)11-9-10(22-2)3-4-12(11)23-14;3-2(4,5)1(6)7/h3-4,9H,5-8H2,1-2H3,(H2,17,18,19);(H,6,7).
What are the key properties of 8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
8-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 8-methoxy-4-(4-methylpiperazin-1-yl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44628806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).