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

C26H27N7O3 — CID 129243328

About 3-[4-[(5S)-4-amino-2-(1-butylpyrazolo[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-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129243328) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-(1-butylpyrazolo[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-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
• PubChem CID: 129243328
• Molecular Formula: C26H27N7O3
• Molecular Weight: 485.55 g/mol
• Exact Mass: 485.22
• IUPAC Name: 3-[4-[(5S)-4-amino-2-(1-butylpyrazolo[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)c2cccnc21
• InChI: InChI=1S/C26H27N7O3/c1-3-4-14-33-24-17(6-5-13-28-24)20(32-33)23-29-21(27)19-22(30-23)31-25(36)26(19,2)16-10-7-15(8-11-16)9-12-18(34)35/h5-8,10-11,13H,3-4,9,12,14H2,1-2H3,(H,34,35)(H3,27,29,30,31,36)/t26-/m0/s1
• InChIKey: PUUYVZFQBLDDKT-SANMLTNESA-N
• XLogP: 3.55
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.55
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-4-amino-2-(1-butylpyrazolo[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-butylpyrazolo[5,4-b]pyridin-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129243328) is 3-[4-[(5S)-4-amino-2-(1-butylpyrazolo[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-butylpyrazolo[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-butylpyrazolo[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)c2cccnc21.

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

The InChIKey is PUUYVZFQBLDDKT-SANMLTNESA-N. The full InChI is InChI=1S/C26H27N7O3/c1-3-4-14-33-24-17(6-5-13-28-24)20(32-33)23-29-21(27)19-22(30-23)31-25(36)26(19,2)16-10-7-15(8-11-16)9-12-18(34)35/h5-8,10-11,13H,3-4,9,12,14H2,1-2H3,(H,34,35)(H3,27,29,30,31,36)/t26-/m0/s1.

What are the key properties of 3-[4-[(5S)-4-amino-2-(1-butylpyrazolo[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-butylpyrazolo[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 485.55 g/mol, XLogP of 3.55, 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-butylpyrazolo[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 129243328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).