ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate

C29H30F5N9O3S — CID 118142314

IUPACethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate
SMILES[2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(c3nc(CC(C)(C)C(=O)OCC)cs3)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C29H30F5N9O3S/c1-5-46-25(45)26(2,3)10-14-12-47-24(37-14)28(13-6-7-13)17-19(35)40-21(41-20(17)42-23(28)44)18-15-11-36-43(4)22(15)39-16(38-18)8-9-27(30,31)29(32,33)34/h11-13H,5-10H2,1-4H3,(H3,35,40,41,42,44)/i4D3
InChIKeyFUESICYYWCNJNJ-GKOSEXJESA-N
MW682.69 g/mol
LogP4.77
Rot. Bonds11

About ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate

ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate (PubChem CID 118142314) has the molecular formula C29H30F5N9O3S and a molecular weight of 682.69 g/mol. Its IUPAC name is ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate
PubChem CID118142314
Molecular FormulaC29H30F5N9O3S
Molecular Weight682.69 g/mol
Exact Mass682.23
IUPAC Nameethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate
SMILES[2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(c3nc(CC(C)(C)C(=O)OCC)cs3)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21
InChIInChI=1S/C29H30F5N9O3S/c1-5-46-25(45)26(2,3)10-14-12-47-24(37-14)28(13-6-7-13)17-19(35)40-21(41-20(17)42-23(28)44)18-15-11-36-43(4)22(15)39-16(38-18)8-9-27(30,31)29(32,33)34/h11-13H,5-10H2,1-4H3,(H3,35,40,41,42,44)/i4D3
InChIKeyFUESICYYWCNJNJ-GKOSEXJESA-N
XLogP4.77
TPSA163.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.69
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate (CID 118142314) is ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate is [2H]C([2H])([2H])n1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(c3nc(CC(C)(C)C(=O)OCC)cs3)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21.
What is the InChIKey of ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate?
The InChIKey is FUESICYYWCNJNJ-GKOSEXJESA-N. The full InChI is InChI=1S/C29H30F5N9O3S/c1-5-46-25(45)26(2,3)10-14-12-47-24(37-14)28(13-6-7-13)17-19(35)40-21(41-20(17)42-23(28)44)18-15-11-36-43(4)22(15)39-16(38-18)8-9-27(30,31)29(32,33)34/h11-13H,5-10H2,1-4H3,(H3,35,40,41,42,44)/i4D3.
What are the key properties of ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate?
ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate has a molecular weight of 682.69 g/mol, XLogP of 4.77, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[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]pyrimidin-5-yl]-1,3-thiazol-4-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 118142314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).