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

C58H68FN23O3 — CID 159360243

About 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

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 (PubChem CID 159360243) has the molecular formula C58H68FN23O3 and a molecular weight of 1154.34 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159360243
• Molecular Formula: C58H68FN23O3
• Molecular Weight: 1154.34 g/mol
• Exact Mass: 1153.59
• IUPAC Name: 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
• SMILES: CC1(C)OCCCn2c1nc1c(N3CCCC3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C[C@H]4F)nc(-c3cnc(N)nc3)nc12.C[C@]1(C2CC2)OCCn2c1nc1c(C3CC3)nc(-c3cnc(N)nc3)nc12
• InChI: InChI=1S/C20H23FN8O.C19H24N8O.C19H21N7O/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;1-19(2)17-23-13-15(26-6-3-4-7-26)24-14(12-10-21-18(20)22-11-12)25-16(13)27(17)8-5-9-28-19;1-19(12-4-5-12)17-24-14-13(10-2-3-10)23-15(11-8-21-18(20)22-9-11)25-16(14)26(17)6-7-27-19/h7-8,10,12-13H,3-6,9H2,1-2H3,(H2,22,23,24);10-11H,3-9H2,1-2H3,(H2,20,21,22);8-10,12H,2-7H2,1H3,(H2,20,21,22)/t10?,12?,13-;;19-/m1.1/s1
• InChIKey: LILFWUVFRVRWMU-WNTSBZIASA-N
• XLogP: 6.59
• TPSA: 320.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 7
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.34
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)OCCCn2c1nc1c(N3CCCC3)nc(-c3cnc(N)nc3)nc12.CC1(C)OCCn2c1nc1c(N3CC4CC3C[C@H]4F)nc(-c3cnc(N)nc3)nc12.C[C@]1(C2CC2)OCCn2c1nc1c(C3CC3)nc(-c3cnc(N)nc3)nc12.

What is the InChIKey of 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?

The InChIKey is LILFWUVFRVRWMU-WNTSBZIASA-N. The full InChI is InChI=1S/C20H23FN8O.C19H24N8O.C19H21N7O/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;1-19(2)17-23-13-15(26-6-3-4-7-26)24-14(12-10-21-18(20)22-11-12)25-16(13)27(17)8-5-9-28-19;1-19(12-4-5-12)17-24-14-13(10-2-3-10)23-15(11-8-21-18(20)22-9-11)25-16(14)26(17)6-7-27-19/h7-8,10,12-13H,3-6,9H2,1-2H3,(H2,22,23,24);10-11H,3-9H2,1-2H3,(H2,20,21,22);8-10,12H,2-7H2,1H3,(H2,20,21,22)/t10?,12?,13-;;19-/m1.1/s1.

What are the key properties of 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?

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 has a molecular weight of 1154.34 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159360243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).