2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine

C21H19F3N6O2 — CID 57387651

IUPAC2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine
SMILESFC(F)(F)C1OCCn2c1nc1c(N3CCOCC3)nc(-c3cccc4c3C=NC4)nc12
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)16-20-26-15-18(29-4-7-31-8-5-29)27-17(28-19(15)30(20)6-9-32-16)13-3-1-2-12-10-25-11-14(12)13/h1-3,11,16H,4-10H2
InChIKeyWQKCIEHAZXJRQA-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.90
Rot. Bonds2

About 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine

2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine (PubChem CID 57387651) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine.

Molecular Properties

Compound Name2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine
PubChem CID57387651
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine
SMILESFC(F)(F)C1OCCn2c1nc1c(N3CCOCC3)nc(-c3cccc4c3C=NC4)nc12
InChIInChI=1S/C21H19F3N6O2/c22-21(23,24)16-20-26-15-18(29-4-7-31-8-5-29)27-17(28-19(15)30(20)6-9-32-16)13-3-1-2-12-10-25-11-14(12)13/h1-3,11,16H,4-10H2
InChIKeyWQKCIEHAZXJRQA-UHFFFAOYSA-N
XLogP2.90
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine?
The IUPAC name of 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine (CID 57387651) is 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine.
What is the SMILES notation for 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine?
The canonical SMILES for 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine is FC(F)(F)C1OCCn2c1nc1c(N3CCOCC3)nc(-c3cccc4c3C=NC4)nc12.
What is the InChIKey of 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine?
The InChIKey is WQKCIEHAZXJRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c22-21(23,24)16-20-26-15-18(29-4-7-31-8-5-29)27-17(28-19(15)30(20)6-9-32-16)13-3-1-2-12-10-25-11-14(12)13/h1-3,11,16H,4-10H2.
What are the key properties of 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine?
2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine has a molecular weight of 444.42 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-isoindol-4-yl)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazine is sourced from PubChem (CID 57387651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).