5-[1-[(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 118059785

About 5-[1-[(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-[(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 118059785) has the molecular formula C23H24F2N6O and a molecular weight of 438.48 g/mol. Its IUPAC name is 5-[1-[(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-[(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: 118059785
• Molecular Formula: C23H24F2N6O
• Molecular Weight: 438.48 g/mol
• Exact Mass: 438.20
• IUPAC Name: 5-[1-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(CC3CCC(F)(F)CC3)c2c1
• 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)
• InChIKey: IKELBCHAFYGXPH-UHFFFAOYSA-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	438.48
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-[(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-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine (CID 118059785) is 5-[1-[(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-[(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-[(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine is Cc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(CC3CCC(F)(F)CC3)c2c1.

What is the InChIKey of 5-[1-[(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-UHFFFAOYSA-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).

What are the key properties of 5-[1-[(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-[(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 438.48 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-[(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 118059785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).