6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one

C31H43N5O4 — CID 161338657

About 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one

6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one (PubChem CID 161338657) has the molecular formula C31H43N5O4 and a molecular weight of 549.72 g/mol. Its IUPAC name is 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one.

Molecular Properties

• Compound Name: 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one
• PubChem CID: 161338657
• Molecular Formula: C31H43N5O4
• Molecular Weight: 549.72 g/mol
• Exact Mass: 549.33
• IUPAC Name: 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one
• SMILES: CC(C)(C)c1ccc(CC(=O)CCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C2CCC2)cc1
• InChI: InChI=1S/C31H43N5O4/c1-31(2,3)21-12-10-20(11-13-21)17-23(37)9-4-5-16-35(22-7-6-8-22)18-25-27(38)28(39)30(40-25)36-19-34-26-24(32)14-15-33-29(26)36/h10-15,19,22,25,27-28,30,38-39H,4-9,16-18H2,1-3H3,(H2,32,33)/t25-,27-,28-,30-/m1/s1
• InChIKey: XDZAWFYFJUEMHT-MZAPLOMJSA-N
• XLogP: 3.77
• TPSA: 126.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.72
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one?

The IUPAC name of 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one (CID 161338657) is 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one.

What is the SMILES notation for 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one?

The canonical SMILES for 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one is CC(C)(C)c1ccc(CC(=O)CCCCN(C[C@H]2O[C@@H](n3cnc4c(N)ccnc43)[C@H](O)[C@@H]2O)C2CCC2)cc1.

What is the InChIKey of 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one?

The InChIKey is XDZAWFYFJUEMHT-MZAPLOMJSA-N. The full InChI is InChI=1S/C31H43N5O4/c1-31(2,3)21-12-10-20(11-13-21)17-23(37)9-4-5-16-35(22-7-6-8-22)18-25-27(38)28(39)30(40-25)36-19-34-26-24(32)14-15-33-29(26)36/h10-15,19,22,25,27-28,30,38-39H,4-9,16-18H2,1-3H3,(H2,32,33)/t25-,27-,28-,30-/m1/s1.

What are the key properties of 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one?

6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one has a molecular weight of 549.72 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-cyclobutylamino]-1-(4-tert-butylphenyl)hexan-2-one is sourced from PubChem (CID 161338657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).