4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine

C20H20F2N8O — CID 122536079

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc4ccnn4c3)nc12
InChIInChI=1S/C20H20F2N8O/c1-19(2)18-25-14-16(28-6-4-20(21,22)11-28)26-15(27-17(14)29(18)7-8-31-19)12-9-23-13-3-5-24-30(13)10-12/h3,5,9-10H,4,6-8,11H2,1-2H3
InChIKeyDFEPLXJTZMDYOU-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.65
Rot. Bonds2

About 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine

4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 122536079) has the molecular formula C20H20F2N8O and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID122536079
Molecular FormulaC20H20F2N8O
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc4ccnn4c3)nc12
InChIInChI=1S/C20H20F2N8O/c1-19(2)18-25-14-16(28-6-4-20(21,22)11-28)26-15(27-17(14)29(18)7-8-31-19)12-9-23-13-3-5-24-30(13)10-12/h3,5,9-10H,4,6-8,11H2,1-2H3
InChIKeyDFEPLXJTZMDYOU-UHFFFAOYSA-N
XLogP2.65
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine with MolForge

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Related Compounds

4-[2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]morpholine
CID 71491199
US10131675, Example 76
CID 122536051
US10131675, Example 28
CID 122536072
US10131675, Example 29
CID 122536108
US10131675, Example 38
CID 122536062
US10131675, Example 37
CID 132256380
4-(3-(1-(1-cyclohexyl-3-(difluoromethyl)-1H-pyrazol-4-yl)-1H-1,2,3-triazol-4-yl) pyrazolo[1,5-a]pyrimidin-5-yl)morpholine
CID 170733171
(2S)-4-(3-{1-[1-cyclohexyl-3-(difluoromethyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-4-yl}pyrazolo[1,5-a]pyrimidin-5-yl)-2-methylmorpholine
CID 170733172
(S)-4-(3-(1-(1-cyclohexyl-3-(difluoromethyl)-1H-pyrazol-4-yl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-3-methylmorpholine
CID 176369980
3-[[4-(Pyrimidin-2-ylmethyl)morpholin-2-yl]methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 52938508
3-[(4-Pyrimidin-2-ylmorpholin-2-yl)methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 52938636
2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]morpholine
CID 139359090

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 122536079) is 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine is CC1(C)OCCn2c1nc1c(N3CCC(F)(F)C3)nc(-c3cnc4ccnn4c3)nc12.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is DFEPLXJTZMDYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N8O/c1-19(2)18-25-14-16(28-6-4-20(21,22)11-28)26-15(27-17(14)29(18)7-8-31-19)12-9-23-13-3-5-24-30(13)10-12/h3,5,9-10H,4,6-8,11H2,1-2H3.
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 426.43 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 122536079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).