5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine

C20H24N8O — CID 122517564

IUPAC5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C20H24N8O/c1-20(2)18-24-14-16(27(18)4-3-5-29-20)25-15(12-8-22-19(21)23-9-12)26-17(14)28-10-11-6-13(28)7-11/h8-9,11,13H,3-7,10H2,1-2H3,(H2,21,22,23)
InChIKeyJYFSIKFOFMGSBP-UHFFFAOYSA-N
MW392.47 g/mol
LogP2.12
Rot. Bonds2

About 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine

5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine (PubChem CID 122517564) has the molecular formula C20H24N8O and a molecular weight of 392.47 g/mol. Its IUPAC name is 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine
PubChem CID122517564
Molecular FormulaC20H24N8O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC Name5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C20H24N8O/c1-20(2)18-24-14-16(27(18)4-3-5-29-20)25-15(12-8-22-19(21)23-9-12)26-17(14)28-10-11-6-13(28)7-11/h8-9,11,13H,3-7,10H2,1-2H3,(H2,21,22,23)
InChIKeyJYFSIKFOFMGSBP-UHFFFAOYSA-N
XLogP2.12
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine with MolForge

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Related Compounds

5-(6,6-dimethyl-4-pyrrolidin-1-yl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl)pyrimidin-2-amine
CID 122517558
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
5-[(9R)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-[(9S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6,9-trimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 157258861
5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine
CID 122517646
5-[4-(2-azabicyclo[3.1.0]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 122536061
5-[4-(3,3-dimethylazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 122536100
5-[4-(6-azatricyclo[3.2.2.02,4]nonan-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 167028470
5-[(6R)-4,6-dicyclopropyl-6-methyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine;5-(6,6-dimethyl-4-pyrrolidin-1-yl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl)pyrimidin-2-amine;5-[4-[(5R)-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 159360243
5-[4-(2-ethyl-4-fluoro-5-methylpiperidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 167028510
5-[4-(6,6-difluoro-3-azabicyclo[3.2.0]heptan-3-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 122536071
4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
CID 167028521
5-[4-[(3aS,6aS)-4-ethyl-4-fluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
CID 167028507

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine (CID 122517564) is 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine is CC1(C)OCCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine?
The InChIKey is JYFSIKFOFMGSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O/c1-20(2)18-24-14-16(27(18)4-3-5-29-20)25-15(12-8-22-19(21)23-9-12)26-17(14)28-10-11-6-13(28)7-11/h8-9,11,13H,3-7,10H2,1-2H3,(H2,21,22,23).
What are the key properties of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine?
5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine has a molecular weight of 392.47 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-9,10-dihydro-8H-purino[8,9-c][1,4]oxazepin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122517564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).