5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine

C23H24F2N6O — CID 118059933

About 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine

5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 118059933) has the molecular formula C23H24F2N6O and a molecular weight of 440.49 g/mol. Its IUPAC name is 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 118059933
• Molecular Formula: C23H24F2N6O
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.21
• IUPAC Name: 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2cnc(N)nc2)c2ncc(-c3c(C)noc3C)cc21
• InChI: InChI=1S/C23H24F2N6O/c1-13-20(14(2)32-30-13)16-7-19-21(27-8-16)18(17-9-28-22(26)29-10-17)12-31(19)11-15-3-5-23(24,25)6-4-15/h7-10,12,15H,3-6,11H2,1-2H3,(H2,26,28,29)/i11D2
• InChIKey: IKELBCHAFYGXPH-ZWGOZCLVSA-N
• XLogP: 5.17
• TPSA: 95.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine (CID 118059933) is 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine?

The canonical SMILES for 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2cnc(N)nc2)c2ncc(-c3c(C)noc3C)cc21.

What is the InChIKey of 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine?

The InChIKey is IKELBCHAFYGXPH-ZWGOZCLVSA-N. The full InChI is InChI=1S/C23H24F2N6O/c1-13-20(14(2)32-30-13)16-7-19-21(27-8-16)18(17-9-28-22(26)29-10-17)12-31(19)11-15-3-5-23(24,25)6-4-15/h7-10,12,15H,3-6,11H2,1-2H3,(H2,26,28,29)/i11D2.

What are the key properties of 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine?

5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 440.49 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 118059933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).