ethyl 4-[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]butanoate

C32H30FN7O3 — CID 129243339

About ethyl 4-[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]butanoate

ethyl 4-[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]butanoate (PubChem CID 129243339) has the molecular formula C32H30FN7O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is ethyl 4-[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]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[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]butanoate
• PubChem CID: 129243339
• Molecular Formula: C32H30FN7O3
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.24
• IUPAC Name: ethyl 4-[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]butanoate
• SMILES: CCOC(=O)CCCc1ccc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1
• InChI: InChI=1S/C32H30FN7O3/c1-3-43-24(41)12-6-8-19-13-15-21(16-14-19)32(2)25-27(34)36-29(37-28(25)38-31(32)42)26-22-10-7-17-35-30(22)40(39-26)18-20-9-4-5-11-23(20)33/h4-5,7,9-11,13-17H,3,6,8,12,18H2,1-2H3,(H3,34,36,37,38,42)
• InChIKey: XBKFPYNUSHQDKP-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.64
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[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]butanoate?

The IUPAC name of ethyl 4-[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]butanoate (CID 129243339) is ethyl 4-[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]butanoate.

What is the SMILES notation for ethyl 4-[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]butanoate?

The canonical SMILES for ethyl 4-[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]butanoate is CCOC(=O)CCCc1ccc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1.

What is the InChIKey of ethyl 4-[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]butanoate?

The InChIKey is XBKFPYNUSHQDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3/c1-3-43-24(41)12-6-8-19-13-15-21(16-14-19)32(2)25-27(34)36-29(37-28(25)38-31(32)42)26-22-10-7-17-35-30(22)40(39-26)18-20-9-4-5-11-23(20)33/h4-5,7,9-11,13-17H,3,6,8,12,18H2,1-2H3,(H3,34,36,37,38,42).

What are the key properties of ethyl 4-[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]butanoate?

ethyl 4-[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]butanoate has a molecular weight of 579.64 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[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]butanoate is sourced from PubChem (CID 129243339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).