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

C16H16F3N5O3 — CID 44628628

IUPAC4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCNCC2)c2oc3ccccc3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N5O.C2HF3O2/c15-14-17-11-9-3-1-2-4-10(9)20-12(11)13(18-14)19-7-5-16-6-8-19;3-2(4,5)1(6)7/h1-4,16H,5-8H2,(H2,15,17,18);(H,6,7)
InChIKeyFMLNVGAVFJTXEV-UHFFFAOYSA-N
MW383.33 g/mol
LogP2.00
Rot. Bonds1

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

4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 44628628) has the molecular formula C16H16F3N5O3 and a molecular weight of 383.33 g/mol. Its IUPAC name is 4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID44628628
Molecular FormulaC16H16F3N5O3
Molecular Weight383.33 g/mol
Exact Mass383.12
IUPAC Name4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCNCC2)c2oc3ccccc3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N5O.C2HF3O2/c15-14-17-11-9-3-1-2-4-10(9)20-12(11)13(18-14)19-7-5-16-6-8-19;3-2(4,5)1(6)7/h1-4,16H,5-8H2,(H2,15,17,18);(H,6,7)
InChIKeyFMLNVGAVFJTXEV-UHFFFAOYSA-N
XLogP2.00
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 44628628) is 4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nc(N2CCNCC2)c2oc3ccccc3c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FMLNVGAVFJTXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O.C2HF3O2/c15-14-17-11-9-3-1-2-4-10(9)20-12(11)13(18-14)19-7-5-16-6-8-19;3-2(4,5)1(6)7/h1-4,16H,5-8H2,(H2,15,17,18);(H,6,7).
What are the key properties of 4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 383.33 g/mol, XLogP of 2.00, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44628628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).