4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine

C16H14F3N5O — CID 57395496

IUPAC4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccc(C(F)(F)F)cc3c2n1
InChIInChI=1S/C16H14F3N5O/c17-16(18,19)7-1-2-11-10(3-7)12-13(25-11)14(23-15(20)22-12)24-6-8-4-9(24)5-21-8/h1-3,8-9,21H,4-6H2,(H2,20,22,23)/t8-,9-/m0/s1
InChIKeySAGDGNYSLXHVGQ-IUCAKERBSA-N
MW349.32 g/mol
LogP2.53
Rot. Bonds1

About 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine

4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (PubChem CID 57395496) has the molecular formula C16H14F3N5O and a molecular weight of 349.32 g/mol. Its IUPAC name is 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
PubChem CID57395496
Molecular FormulaC16H14F3N5O
Molecular Weight349.32 g/mol
Exact Mass349.12
IUPAC Name4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine
SMILESNc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccc(C(F)(F)F)cc3c2n1
InChIInChI=1S/C16H14F3N5O/c17-16(18,19)7-1-2-11-10(3-7)12-13(25-11)14(23-15(20)22-12)24-6-8-4-9(24)5-21-8/h1-3,8-9,21H,4-6H2,(H2,20,22,23)/t8-,9-/m0/s1
InChIKeySAGDGNYSLXHVGQ-IUCAKERBSA-N
XLogP2.53
TPSA80.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine (CID 57395496) is 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2oc3ccc(C(F)(F)F)cc3c2n1.
What is the InChIKey of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
The InChIKey is SAGDGNYSLXHVGQ-IUCAKERBSA-N. The full InChI is InChI=1S/C16H14F3N5O/c17-16(18,19)7-1-2-11-10(3-7)12-13(25-11)14(23-15(20)22-12)24-6-8-4-9(24)5-21-8/h1-3,8-9,21H,4-6H2,(H2,20,22,23)/t8-,9-/m0/s1.
What are the key properties of 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine?
4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine has a molecular weight of 349.32 g/mol, XLogP of 2.53, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-(trifluoromethyl)-[1]benzofuro[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 57395496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).