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

C24H27F2N7O — CID 122536146

IUPAC4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC(C)c1c[nH]c2ncc(-c3nc(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C24H27F2N7O/c1-13(2)16-11-28-19-15(16)9-14(10-27-19)18-30-20(32-6-5-24(25,26)12-32)17-21(31-18)33-7-8-34-23(3,4)22(33)29-17/h9-11,13H,5-8,12H2,1-4H3,(H,27,28)
InChIKeyBFUUINHPBZBALG-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.60
Rot. Bonds3

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

4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 122536146) has the molecular formula C24H27F2N7O and a molecular weight of 467.52 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine.

Molecular Properties

Compound Name4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID122536146
Molecular FormulaC24H27F2N7O
Molecular Weight467.52 g/mol
Exact Mass467.22
IUPAC Name4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC(C)c1c[nH]c2ncc(-c3nc(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C24H27F2N7O/c1-13(2)16-11-28-19-15(16)9-14(10-27-19)18-30-20(32-6-5-24(25,26)12-32)17-21(31-18)33-7-8-34-23(3,4)22(33)29-17/h9-11,13H,5-8,12H2,1-4H3,(H,27,28)
InChIKeyBFUUINHPBZBALG-UHFFFAOYSA-N
XLogP4.60
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-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-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The IUPAC name of 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 122536146) is 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine.
What is the SMILES notation for 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The canonical SMILES for 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine is CC(C)c1c[nH]c2ncc(-c3nc(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12.
What is the InChIKey of 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is BFUUINHPBZBALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N7O/c1-13(2)16-11-28-19-15(16)9-14(10-27-19)18-30-20(32-6-5-24(25,26)12-32)17-21(31-18)33-7-8-34-23(3,4)22(33)29-17/h9-11,13H,5-8,12H2,1-4H3,(H,27,28).
What are the key properties of 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 467.52 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluoropyrrolidin-1-yl)-6,6-dimethyl-2-(3-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 122536146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).