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

C17H15ClF3N5O3 — CID 53476461

IUPAC4-(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
SMILESNc1nc(N2CC3C(N)C3C2)c2oc3ccc(Cl)cc3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14ClN5O.C2HF3O2/c16-6-1-2-10-7(3-6)12-13(22-10)14(20-15(18)19-12)21-4-8-9(5-21)11(8)17;3-2(4,5)1(6)7/h1-3,8-9,11H,4-5,17H2,(H2,18,19,20);(H,6,7)
InChIKeyNDEHEYRBXSNYBZ-UHFFFAOYSA-N
MW429.79 g/mol
LogP2.64
Rot. Bonds1

About 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

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 (PubChem CID 53476461) has the molecular formula C17H15ClF3N5O3 and a molecular weight of 429.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID53476461
Molecular FormulaC17H15ClF3N5O3
Molecular Weight429.79 g/mol
Exact Mass429.08
IUPAC Name4-(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
SMILESNc1nc(N2CC3C(N)C3C2)c2oc3ccc(Cl)cc3c2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H14ClN5O.C2HF3O2/c16-6-1-2-10-7(3-6)12-13(22-10)14(20-15(18)19-12)21-4-8-9(5-21)11(8)17;3-2(4,5)1(6)7/h1-3,8-9,11H,4-5,17H2,(H2,18,19,20);(H,6,7)
InChIKeyNDEHEYRBXSNYBZ-UHFFFAOYSA-N
XLogP2.64
TPSA131.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.79
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc(N2CC3C(N)C3C2)c2oc3ccc(Cl)cc3c2n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is NDEHEYRBXSNYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O.C2HF3O2/c16-6-1-2-10-7(3-6)12-13(22-10)14(20-15(18)19-12)21-4-8-9(5-21)11(8)17;3-2(4,5)1(6)7/h1-3,8-9,11H,4-5,17H2,(H2,18,19,20);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 429.79 g/mol, XLogP of 2.64, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53476461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).