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

C40H48N16O2 — CID 157258861

IUPAC5-[(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
SMILESC[C@@H]1COC(C)(C)c2nc3c(N4CC5CC4C5)nc(-c4cnc(N)nc4)nc3n21.C[C@H]1COC(C)(C)c2nc3c(N4CC5CC4C5)nc(-c4cnc(N)nc4)nc3n21
InChIInChI=1S/2C20H24N8O/c2*1-10-9-29-20(2,3)18-24-14-16(27-8-11-4-13(27)5-11)25-15(26-17(14)28(10)18)12-6-22-19(21)23-7-12/h2*6-7,10-11,13H,4-5,8-9H2,1-3H3,(H2,21,22,23)/t2*10-,11?,13?/m10/s1
InChIKeyAXFIQQMINUSGQR-YZABCNEJSA-N
MW784.93 g/mol
LogP4.58
Rot. Bonds4

About 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

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 (PubChem CID 157258861) has the molecular formula C40H48N16O2 and a molecular weight of 784.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID157258861
Molecular FormulaC40H48N16O2
Molecular Weight784.93 g/mol
Exact Mass784.41
IUPAC Name5-[(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
SMILESC[C@@H]1COC(C)(C)c2nc3c(N4CC5CC4C5)nc(-c4cnc(N)nc4)nc3n21.C[C@H]1COC(C)(C)c2nc3c(N4CC5CC4C5)nc(-c4cnc(N)nc4)nc3n21
InChIInChI=1S/2C20H24N8O/c2*1-10-9-29-20(2,3)18-24-14-16(27-8-11-4-13(27)5-11)25-15(26-17(14)28(10)18)12-6-22-19(21)23-7-12/h2*6-7,10-11,13H,4-5,8-9H2,1-3H3,(H2,21,22,23)/t2*10-,11?,13?/m10/s1
InChIKeyAXFIQQMINUSGQR-YZABCNEJSA-N
XLogP4.58
TPSA215.74 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.93
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1COC(C)(C)c2nc3c(N4CC5CC4C5)nc(-c4cnc(N)nc4)nc3n21.C[C@H]1COC(C)(C)c2nc3c(N4CC5CC4C5)nc(-c4cnc(N)nc4)nc3n21.
What is the InChIKey of 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?
The InChIKey is AXFIQQMINUSGQR-YZABCNEJSA-N. The full InChI is InChI=1S/2C20H24N8O/c2*1-10-9-29-20(2,3)18-24-14-16(27-8-11-4-13(27)5-11)25-15(26-17(14)28(10)18)12-6-22-19(21)23-7-12/h2*6-7,10-11,13H,4-5,8-9H2,1-3H3,(H2,21,22,23)/t2*10-,11?,13?/m10/s1.
What are the key properties of 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?
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 has a molecular weight of 784.93 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157258861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).