4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine

C21H19F4N7O — CID 122536169

IUPAC4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC(F)C3)nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nc12
InChIInChI=1S/C21H19F4N7O/c1-20(2)19-28-14-17(31-8-11(22)9-31)29-15(30-18(14)32(19)3-4-33-20)10-5-12-13(21(23,24)25)7-27-16(12)26-6-10/h5-7,11H,3-4,8-9H2,1-2H3,(H,26,27)
InChIKeyJOCNKQWJRKXQFF-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.81
Rot. Bonds2

About 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine

4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 122536169) has the molecular formula C21H19F4N7O and a molecular weight of 461.42 g/mol. Its IUPAC name is 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine.

Molecular Properties

Compound Name4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID122536169
Molecular FormulaC21H19F4N7O
Molecular Weight461.42 g/mol
Exact Mass461.16
IUPAC Name4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC(F)C3)nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nc12
InChIInChI=1S/C21H19F4N7O/c1-20(2)19-28-14-17(31-8-11(22)9-31)29-15(30-18(14)32(19)3-4-33-20)10-5-12-13(21(23,24)25)7-27-16(12)26-6-10/h5-7,11H,3-4,8-9H2,1-2H3,(H,26,27)
InChIKeyJOCNKQWJRKXQFF-UHFFFAOYSA-N
XLogP3.81
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine?
The IUPAC name of 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 122536169) is 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine.
What is the SMILES notation for 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine?
The canonical SMILES for 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine is CC1(C)OCCn2c1nc1c(N3CC(F)C3)nc(-c3cnc4[nH]cc(C(F)(F)F)c4c3)nc12.
What is the InChIKey of 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is JOCNKQWJRKXQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N7O/c1-20(2)19-28-14-17(31-8-11(22)9-31)29-15(30-18(14)32(19)3-4-33-20)10-5-12-13(21(23,24)25)7-27-16(12)26-6-10/h5-7,11H,3-4,8-9H2,1-2H3,(H,26,27).
What are the key properties of 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine?
4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 461.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 122536169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).