ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C22H21F5N8O3 — CID 122616773

IUPACethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILES[2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C(=O)OCC)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C22H21F5N8O3/c1-3-38-19(37)21(9-4-5-9)12-14(28)32-16(33-15(12)34-18(21)36)13-10-8-29-35(2)17(10)31-11(30-13)6-7-20(23,24)22(25,26)27/h8-9H,3-7H2,1-2H3,(H3,28,32,33,34,36)/i2D3
InChIKeyVGRLGYJYTXOSNJ-BMSJAHLVSA-N
MW543.47 g/mol
LogP2.70
Rot. Bonds8

About ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 122616773) has the molecular formula C22H21F5N8O3 and a molecular weight of 543.47 g/mol. Its IUPAC name is ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID122616773
Molecular FormulaC22H21F5N8O3
Molecular Weight543.47 g/mol
Exact Mass543.18
IUPAC Nameethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILES[2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C(=O)OCC)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C22H21F5N8O3/c1-3-38-19(37)21(9-4-5-9)12-14(28)32-16(33-15(12)34-18(21)36)13-10-8-29-35(2)17(10)31-11(30-13)6-7-20(23,24)22(25,26)27/h8-9H,3-7H2,1-2H3,(H3,28,32,33,34,36)/i2D3
InChIKeyVGRLGYJYTXOSNJ-BMSJAHLVSA-N
XLogP2.70
TPSA150.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 122616773) is ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is [2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C(=O)OCC)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21.
What is the InChIKey of ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is VGRLGYJYTXOSNJ-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H21F5N8O3/c1-3-38-19(37)21(9-4-5-9)12-14(28)32-16(33-15(12)34-18(21)36)13-10-8-29-35(2)17(10)31-11(30-13)6-7-20(23,24)22(25,26)27/h8-9H,3-7H2,1-2H3,(H3,28,32,33,34,36)/i2D3.
What are the key properties of ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 543.47 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-cyclopropyl-6-oxo-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 122616773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).