5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide

C27H38N6O4 — CID 130214810

About 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide

5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide (PubChem CID 130214810) has the molecular formula C27H38N6O4 and a molecular weight of 510.64 g/mol. Its IUPAC name is 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide.

Molecular Properties

• Compound Name: 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide
• PubChem CID: 130214810
• Molecular Formula: C27H38N6O4
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.30
• IUPAC Name: 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide
• SMILES: CN(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C(O)C1O
• InChI: InChI=1S/C27H38N6O4/c1-27(2,3)17-8-10-18(11-9-17)31-21(34)7-5-6-14-32(4)15-20-23(35)24(36)26(37-20)33-16-30-22-19(28)12-13-29-25(22)33/h8-13,16,20,23-24,26,35-36H,5-7,14-15H2,1-4H3,(H2,28,29)(H,31,34)/t20-,23?,24?,26-/m1/s1
• InChIKey: DSWDENMPUUUIOF-GOCUJINYSA-N
• XLogP: 2.67
• TPSA: 138.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	4
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 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide?

The IUPAC name of 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide (CID 130214810) is 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide.

What is the SMILES notation for 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide?

The canonical SMILES for 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide is CN(CCCCC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ccnc32)C(O)C1O.

What is the InChIKey of 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide?

The InChIKey is DSWDENMPUUUIOF-GOCUJINYSA-N. The full InChI is InChI=1S/C27H38N6O4/c1-27(2,3)17-8-10-18(11-9-17)31-21(34)7-5-6-14-32(4)15-20-23(35)24(36)26(37-20)33-16-30-22-19(28)12-13-29-25(22)33/h8-13,16,20,23-24,26,35-36H,5-7,14-15H2,1-4H3,(H2,28,29)(H,31,34)/t20-,23?,24?,26-/m1/s1.

What are the key properties of 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide?

5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide has a molecular weight of 510.64 g/mol, XLogP of 2.67, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-N-(4-tert-butylphenyl)pentanamide is sourced from PubChem (CID 130214810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).