3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid

C26H26ClN7O3 — CID 129242918

About 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid

3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129242918) has the molecular formula C26H26ClN7O3 and a molecular weight of 519.99 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
• PubChem CID: 129242918
• Molecular Formula: C26H26ClN7O3
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.18
• IUPAC Name: 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
• SMILES: CCCCn1nc(-c2nc(N)c3c(n2)NC(=O)[C@@]3(C)c2ccc(CCC(=O)O)cc2)c2ccc(Cl)nc21
• InChI: InChI=1S/C26H26ClN7O3/c1-3-4-13-34-24-16(10-11-17(27)29-24)20(33-34)23-30-21(28)19-22(31-23)32-25(37)26(19,2)15-8-5-14(6-9-15)7-12-18(35)36/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,35,36)(H3,28,30,31,32,37)/t26-/m0/s1
• InChIKey: YRYPGMXUQWSCRT-SANMLTNESA-N
• XLogP: 4.20
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129242918) is 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is CCCCn1nc(-c2nc(N)c3c(n2)NC(=O)[C@@]3(C)c2ccc(CCC(=O)O)cc2)c2ccc(Cl)nc21.

What is the InChIKey of 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?

The InChIKey is YRYPGMXUQWSCRT-SANMLTNESA-N. The full InChI is InChI=1S/C26H26ClN7O3/c1-3-4-13-34-24-16(10-11-17(27)29-24)20(33-34)23-30-21(28)19-22(31-23)32-25(37)26(19,2)15-8-5-14(6-9-15)7-12-18(35)36/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,35,36)(H3,28,30,31,32,37)/t26-/m0/s1.

What are the key properties of 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?

3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid has a molecular weight of 519.99 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5S)-4-amino-2-(1-butyl-6-chloropyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is sourced from PubChem (CID 129242918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).