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

C28H31N7O3 — CID 129242683

About 3-[4-[(5S)-4-amino-2-[1-(3,3-dimethylbutyl)pyrazolo[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-(3,3-dimethylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (PubChem CID 129242683) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[4-[(5S)-4-amino-2-[1-(3,3-dimethylbutyl)pyrazolo[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-(3,3-dimethylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
• PubChem CID: 129242683
• Molecular Formula: C28H31N7O3
• Molecular Weight: 513.60 g/mol
• Exact Mass: 513.25
• IUPAC Name: 3-[4-[(5S)-4-amino-2-[1-(3,3-dimethylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid
• SMILES: CC(C)(C)CCn1nc(-c2nc(N)c3c(n2)NC(=O)[C@@]3(C)c2ccc(CCC(=O)O)cc2)c2cccnc21
• InChI: InChI=1S/C28H31N7O3/c1-27(2,3)13-15-35-25-18(6-5-14-30-25)21(34-35)24-31-22(29)20-23(32-24)33-26(38)28(20,4)17-10-7-16(8-11-17)9-12-19(36)37/h5-8,10-11,14H,9,12-13,15H2,1-4H3,(H,36,37)(H3,29,31,32,33,38)/t28-/m0/s1
• InChIKey: ZXXBBMYVAMVKCW-NDEPHWFRSA-N
• XLogP: 4.18
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.60
LogP ≤ 5	4.18
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-(3,3-dimethylbutyl)pyrazolo[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-(3,3-dimethylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid (CID 129242683) is 3-[4-[(5S)-4-amino-2-[1-(3,3-dimethylbutyl)pyrazolo[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-(3,3-dimethylbutyl)pyrazolo[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-(3,3-dimethylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid is CC(C)(C)CCn1nc(-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-(3,3-dimethylbutyl)pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]propanoic acid?

The InChIKey is ZXXBBMYVAMVKCW-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-27(2,3)13-15-35-25-18(6-5-14-30-25)21(34-35)24-31-22(29)20-23(32-24)33-26(38)28(20,4)17-10-7-16(8-11-17)9-12-19(36)37/h5-8,10-11,14H,9,12-13,15H2,1-4H3,(H,36,37)(H3,29,31,32,33,38)/t28-/m0/s1.

What are the key properties of 3-[4-[(5S)-4-amino-2-[1-(3,3-dimethylbutyl)pyrazolo[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-(3,3-dimethylbutyl)pyrazolo[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 513.60 g/mol, XLogP of 4.18, 7 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-(3,3-dimethylbutyl)pyrazolo[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 129242683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).