4-(3,3-difluoropyrrolidin-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

C22H23F2N7O — CID 122536155

IUPAC4-(3,3-difluoropyrrolidin-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(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C22H23F2N7O/c1-12-9-25-17-14(12)8-13(10-26-17)16-28-18(30-5-4-22(23,24)11-30)15-19(29-16)31-6-7-32-21(2,3)20(31)27-15/h8-10H,4-7,11H2,1-3H3,(H,25,26)
InChIKeyNGBMCVDHGZRNOG-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.79
Rot. Bonds2

About 4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 122536155) has the molecular formula C22H23F2N7O and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 CID122536155
Molecular FormulaC22H23F2N7O
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Name4-(3,3-difluoropyrrolidin-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(N4CCC(F)(F)C4)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C22H23F2N7O/c1-12-9-25-17-14(12)8-13(10-26-17)16-28-18(30-5-4-22(23,24)11-30)15-19(29-16)31-6-7-32-21(2,3)20(31)27-15/h8-10H,4-7,11H2,1-3H3,(H,25,26)
InChIKeyNGBMCVDHGZRNOG-UHFFFAOYSA-N
XLogP3.79
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 122536155) is 4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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(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-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is NGBMCVDHGZRNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O/c1-12-9-25-17-14(12)8-13(10-26-17)16-28-18(30-5-4-22(23,24)11-30)15-19(29-16)31-6-7-32-21(2,3)20(31)27-15/h8-10H,4-7,11H2,1-3H3,(H,25,26).
What are the key properties of 4-(3,3-difluoropyrrolidin-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-(3,3-difluoropyrrolidin-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 439.47 g/mol, XLogP of 3.79, 2 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-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 122536155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).