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

C24H27FN6O — CID 130277988

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

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine (PubChem CID 130277988) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
• PubChem CID: 130277988
• Molecular Formula: C24H27FN6O
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.22
• IUPAC Name: 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(CC3CCC(C)(F)CC3)c2c1
• InChI: InChI=1S/C24H27FN6O/c1-14-21(15(2)32-30-14)17-8-20-22(27-9-17)19(18-10-28-23(26)29-11-18)13-31(20)12-16-4-6-24(3,25)7-5-16/h8-11,13,16H,4-7,12H2,1-3H3,(H2,26,28,29)
• InChIKey: UGEWISPNWCOLHH-UHFFFAOYSA-N
• XLogP: 5.27
• 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	434.52
LogP ≤ 5	5.27
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-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine?

The IUPAC name of 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine (CID 130277988) is 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine is Cc1noc(C)c1-c1cnc2c(-c3cnc(N)nc3)cn(CC3CCC(C)(F)CC3)c2c1.

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

The InChIKey is UGEWISPNWCOLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-14-21(15(2)32-30-14)17-8-20-22(27-9-17)19(18-10-28-23(26)29-11-18)13-31(20)12-16-4-6-24(3,25)7-5-16/h8-11,13,16H,4-7,12H2,1-3H3,(H2,26,28,29).

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

5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine has a molecular weight of 434.52 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-fluoro-4-methylcyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 130277988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).