4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine

C24H27N7O — CID 122536097

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-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(N4CC5CCC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C24H27N7O/c1-13-10-25-20-17(13)9-15(11-26-20)19-28-21-18(27-23-24(2,3)32-7-6-30(21)23)22(29-19)31-12-14-4-5-16(31)8-14/h9-11,14,16H,4-8,12H2,1-3H3,(H,25,26)
InChIKeyWOLKXPOJNFQING-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.93
Rot. Bonds2

About 4-(2-azabicyclo[2.2.1]heptan-2-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-(2-azabicyclo[2.2.1]heptan-2-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 122536097) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-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-(2-azabicyclo[2.2.1]heptan-2-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 CID122536097
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-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(N4CC5CCC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C24H27N7O/c1-13-10-25-20-17(13)9-15(11-26-20)19-28-21-18(27-23-24(2,3)32-7-6-30(21)23)22(29-19)31-12-14-4-5-16(31)8-14/h9-11,14,16H,4-8,12H2,1-3H3,(H,25,26)
InChIKeyWOLKXPOJNFQING-UHFFFAOYSA-N
XLogP3.93
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-azabicyclo[2.2.1]heptan-2-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

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-(2-azabicyclo[2.2.1]heptan-2-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-(2-azabicyclo[2.2.1]heptan-2-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 122536097) is 4-(2-azabicyclo[2.2.1]heptan-2-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-(2-azabicyclo[2.2.1]heptan-2-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-(2-azabicyclo[2.2.1]heptan-2-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(N4CC5CCC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-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 WOLKXPOJNFQING-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-13-10-25-20-17(13)9-15(11-26-20)19-28-21-18(27-23-24(2,3)32-7-6-30(21)23)22(29-19)31-12-14-4-5-16(31)8-14/h9-11,14,16H,4-8,12H2,1-3H3,(H,25,26).
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-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-(2-azabicyclo[2.2.1]heptan-2-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 429.53 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-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 122536097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).