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

C21H22FN7O — CID 122536093

IUPAC4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCc1c[nH]c2ncc(-c3nc(N4CC(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C21H22FN7O/c1-11-7-23-17-14(11)6-12(8-24-17)16-26-18(28-9-13(22)10-28)15-19(27-16)29-4-5-30-21(2,3)20(29)25-15/h6-8,13H,4-5,9-10H2,1-3H3,(H,23,24)
InChIKeyMKVVSPLWJAQUAS-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.10
Rot. Bonds2

About 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-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-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 122536093) has the molecular formula C21H22FN7O and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-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-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID122536093
Molecular FormulaC21H22FN7O
Molecular Weight407.45 g/mol
Exact Mass407.19
IUPAC Name4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCc1c[nH]c2ncc(-c3nc(N4CC(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C21H22FN7O/c1-11-7-23-17-14(11)6-12(8-24-17)16-26-18(28-9-13(22)10-28)15-19(27-16)29-4-5-30-21(2,3)20(29)25-15/h6-8,13H,4-5,9-10H2,1-3H3,(H,23,24)
InChIKeyMKVVSPLWJAQUAS-UHFFFAOYSA-N
XLogP3.10
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-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-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 122536093) is 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-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-methyl-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-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine is Cc1c[nH]c2ncc(-c3nc(N4CC(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12.
What is the InChIKey of 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is MKVVSPLWJAQUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O/c1-11-7-23-17-14(11)6-12(8-24-17)16-26-18(28-9-13(22)10-28)15-19(27-16)29-4-5-30-21(2,3)20(29)25-15/h6-8,13H,4-5,9-10H2,1-3H3,(H,23,24).
What are the key properties of 4-(3-fluoroazetidin-1-yl)-6,6-dimethyl-2-(3-methyl-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-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 407.45 g/mol, XLogP of 3.10, 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-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 122536093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).