5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C20H23FN8O — CID 122517644

IUPAC5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C[C@@H]4F)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C20H23FN8O/c1-20(2)18-25-14-16(28(18)3-4-30-20)26-15(11-7-23-19(22)24-8-11)27-17(14)29-9-10-5-12(29)6-13(10)21/h7-8,10,12-13H,3-6,9H2,1-2H3,(H2,22,23,24)/t10?,12?,13-/m0/s1
InChIKeySQPOURMNSUMCIJ-GDKBPFBDSA-N
MW410.46 g/mol
LogP2.07
Rot. Bonds2

About 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 122517644) has the molecular formula C20H23FN8O and a molecular weight of 410.46 g/mol. Its IUPAC name is 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID122517644
Molecular FormulaC20H23FN8O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C[C@@H]4F)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C20H23FN8O/c1-20(2)18-25-14-16(28(18)3-4-30-20)26-15(11-7-23-19(22)24-8-11)27-17(14)29-9-10-5-12(29)6-13(10)21/h7-8,10,12-13H,3-6,9H2,1-2H3,(H2,22,23,24)/t10?,12?,13-/m0/s1
InChIKeySQPOURMNSUMCIJ-GDKBPFBDSA-N
XLogP2.07
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 122517644) is 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(N3CC4CC3C[C@@H]4F)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is SQPOURMNSUMCIJ-GDKBPFBDSA-N. The full InChI is InChI=1S/C20H23FN8O/c1-20(2)18-25-14-16(28(18)3-4-30-20)26-15(11-7-23-19(22)24-8-11)27-17(14)29-9-10-5-12(29)6-13(10)21/h7-8,10,12-13H,3-6,9H2,1-2H3,(H2,22,23,24)/t10?,12?,13-/m0/s1.
What are the key properties of 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 410.46 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(5S)-5-fluoro-2-azabicyclo[2.2.1]heptan-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122517644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).