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

C15H13ClF3N5O3 — CID 67430600

IUPAC4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CC(N)C2)c2oc3cccc(Cl)c3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12ClN5O.C2HF3O2/c14-7-2-1-3-8-9(7)10-11(20-8)12(18-13(16)17-10)19-4-6(15)5-19;3-2(4,5)1(6)7/h1-3,6H,4-5,15H2,(H2,16,17,18);(H,6,7)
InChIKeyCZILAYRNXWDOQT-UHFFFAOYSA-N
MW403.75 g/mol
LogP2.39
Rot. Bonds1

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

4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 67430600) has the molecular formula C15H13ClF3N5O3 and a molecular weight of 403.75 g/mol. Its IUPAC name is 4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID67430600
Molecular FormulaC15H13ClF3N5O3
Molecular Weight403.75 g/mol
Exact Mass403.07
IUPAC Name4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESNc1nc(N2CC(N)C2)c2oc3cccc(Cl)c3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H12ClN5O.C2HF3O2/c14-7-2-1-3-8-9(7)10-11(20-8)12(18-13(16)17-10)19-4-6(15)5-19;3-2(4,5)1(6)7/h1-3,6H,4-5,15H2,(H2,16,17,18);(H,6,7)
InChIKeyCZILAYRNXWDOQT-UHFFFAOYSA-N
XLogP2.39
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 53476461
8,9-dichloro-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67429907
8,9-dichloro-4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67429283
9-methoxy-4-piperazin-1-yl-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 44628804
4-[3-(aminomethyl)pyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67431405
4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8,9-difluoro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67428861
4-(3,5-dihydro-2H-pyrazin-4-yl)-9-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 44628808
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-8-methoxy-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 67430694
4-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 161206840
8,9-dichloro-4-[3-(methylamino)pyrrolidin-1-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine
CID 74326567
2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
CID 174199831
2-(5-chloro-1,3-benzoxazol-2-yl)-2-azaspiro[3.5]nonan-7-amine;2,2,2-trifluoroacetic acid
CID 174200406

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 67430600) is 4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Nc1nc(N2CC(N)C2)c2oc3cccc(Cl)c3c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is CZILAYRNXWDOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O.C2HF3O2/c14-7-2-1-3-8-9(7)10-11(20-8)12(18-13(16)17-10)19-4-6(15)5-19;3-2(4,5)1(6)7/h1-3,6H,4-5,15H2,(H2,16,17,18);(H,6,7).
What are the key properties of 4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 403.75 g/mol, XLogP of 2.39, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoazetidin-1-yl)-9-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67430600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).