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

C28H22FN7O3 — CID 129242650

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

2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid (PubChem CID 129242650) has the molecular formula C28H22FN7O3 and a molecular weight of 523.53 g/mol. Its IUPAC name is 2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid
• PubChem CID: 129242650
• Molecular Formula: C28H22FN7O3
• Molecular Weight: 523.53 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid
• SMILES: CC1(c2ccc(CC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
• InChI: InChI=1S/C28H22FN7O3/c1-28(17-10-8-15(9-11-17)13-20(37)38)21-23(30)32-25(33-24(21)34-27(28)39)22-18-6-4-12-31-26(18)36(35-22)14-16-5-2-3-7-19(16)29/h2-12H,13-14H2,1H3,(H,37,38)(H3,30,32,33,34,39)
• InChIKey: KQRJLAQZARTWON-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 148.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.53
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid (CID 129242650) is 2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid is CC1(c2ccc(CC(=O)O)cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21.

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

The InChIKey is KQRJLAQZARTWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN7O3/c1-28(17-10-8-15(9-11-17)13-20(37)38)21-23(30)32-25(33-24(21)34-27(28)39)22-18-6-4-12-31-26(18)36(35-22)14-16-5-2-3-7-19(16)29/h2-12H,13-14H2,1H3,(H,37,38)(H3,30,32,33,34,39).

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

2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid has a molecular weight of 523.53 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-amino-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetic acid is sourced from PubChem (CID 129242650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).