8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C16H14Cl2F3N5O3 — CID 67429907

IUPAC8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCNCC2)c2oc3ccc(Cl)c(Cl)c3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13Cl2N5O.C2HF3O2/c15-7-1-2-8-9(10(7)16)11-12(22-8)13(20-14(17)19-11)21-5-3-18-4-6-21;3-2(4,5)1(6)7/h1-2,18H,3-6H2,(H2,17,19,20);(H,6,7)
InChIKeyODHCEMHHYODYHD-UHFFFAOYSA-N
MW452.22 g/mol
LogP3.31
Rot. Bonds1

About 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67429907) has the molecular formula C16H14Cl2F3N5O3 and a molecular weight of 452.22 g/mol. Its IUPAC name is 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67429907
Molecular FormulaC16H14Cl2F3N5O3
Molecular Weight452.22 g/mol
Exact Mass451.04
IUPAC Name8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CCNCC2)c2oc3ccc(Cl)c(Cl)c3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H13Cl2N5O.C2HF3O2/c15-7-1-2-8-9(10(7)16)11-12(22-8)13(20-14(17)19-11)21-5-3-18-4-6-21;3-2(4,5)1(6)7/h1-2,18H,3-6H2,(H2,17,19,20);(H,6,7)
InChIKeyODHCEMHHYODYHD-UHFFFAOYSA-N
XLogP3.31
TPSA117.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.22
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 67429907) is 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nc(N2CCNCC2)c2oc3ccc(Cl)c(Cl)c3c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is ODHCEMHHYODYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O.C2HF3O2/c15-7-1-2-8-9(10(7)16)11-12(22-8)13(20-14(17)19-11)21-5-3-18-4-6-21;3-2(4,5)1(6)7/h1-2,18H,3-6H2,(H2,17,19,20);(H,6,7).
What are the key properties of 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 452.22 g/mol, XLogP of 3.31, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67429907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).