tert-butyl 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]acetate

C32H30FN7O3 — CID 129242933

About tert-butyl 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]acetate

tert-butyl 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]acetate (PubChem CID 129242933) has the molecular formula C32H30FN7O3 and a molecular weight of 579.64 g/mol. Its IUPAC name is tert-butyl 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]acetate.

Molecular Properties

• Compound Name: tert-butyl 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]acetate
• PubChem CID: 129242933
• Molecular Formula: C32H30FN7O3
• Molecular Weight: 579.64 g/mol
• Exact Mass: 579.24
• IUPAC Name: tert-butyl 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]acetate
• SMILES: CC(C)(C)OC(=O)Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1
• InChI: InChI=1S/C32H30FN7O3/c1-31(2,3)43-23(41)16-18-11-13-20(14-12-18)32(4)24-26(34)36-28(37-27(24)38-30(32)42)25-21-9-7-15-35-29(21)40(39-25)17-19-8-5-6-10-22(19)33/h5-15H,16-17H2,1-4H3,(H3,34,36,37,38,42)
• InChIKey: RJAVPALXAIBUFX-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• 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 tert-butyl 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]acetate?

The IUPAC name of tert-butyl 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]acetate (CID 129242933) is tert-butyl 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]acetate.

What is the SMILES notation for tert-butyl 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]acetate?

The canonical SMILES for tert-butyl 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]acetate is CC(C)(C)OC(=O)Cc1ccc(C2(C)C(=O)Nc3nc(-c4nn(Cc5ccccc5F)c5ncccc45)nc(N)c32)cc1.

What is the InChIKey of tert-butyl 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]acetate?

The InChIKey is RJAVPALXAIBUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN7O3/c1-31(2,3)43-23(41)16-18-11-13-20(14-12-18)32(4)24-26(34)36-28(37-27(24)38-30(32)42)25-21-9-7-15-35-29(21)40(39-25)17-19-8-5-6-10-22(19)33/h5-15H,16-17H2,1-4H3,(H3,34,36,37,38,42).

What are the key properties of tert-butyl 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]acetate?

tert-butyl 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]acetate has a molecular weight of 579.64 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 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]acetate is sourced from PubChem (CID 129242933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).