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

C20H22F2N8O — CID 122536071

IUPAC5-[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
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC(F)(F)C4C3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C20H22F2N8O/c1-19(2)17-26-13-15(29-8-10-5-20(21,22)12(10)9-29)27-14(11-6-24-18(23)25-7-11)28-16(13)30(17)3-4-31-19/h6-7,10,12H,3-5,8-9H2,1-2H3,(H2,23,24,25)
InChIKeyKCWGOODHWBOPAM-UHFFFAOYSA-N
MW428.45 g/mol
LogP2.22
Rot. Bonds2

About 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

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 (PubChem CID 122536071) has the molecular formula C20H22F2N8O and a molecular weight of 428.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID122536071
Molecular FormulaC20H22F2N8O
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name5-[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
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC(F)(F)C4C3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C20H22F2N8O/c1-19(2)17-26-13-15(29-8-10-5-20(21,22)12(10)9-29)27-14(11-6-24-18(23)25-7-11)28-16(13)30(17)3-4-31-19/h6-7,10,12H,3-5,8-9H2,1-2H3,(H2,23,24,25)
InChIKeyKCWGOODHWBOPAM-UHFFFAOYSA-N
XLogP2.22
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OCCn2c1nc1c(N3CC4CC(F)(F)C4C3)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 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?
The InChIKey is KCWGOODHWBOPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N8O/c1-19(2)17-26-13-15(29-8-10-5-20(21,22)12(10)9-29)27-14(11-6-24-18(23)25-7-11)28-16(13)30(17)3-4-31-19/h6-7,10,12H,3-5,8-9H2,1-2H3,(H2,23,24,25).
What are the key properties of 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?
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 has a molecular weight of 428.45 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122536071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).