4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C21H18F5N9O2 — CID 89438229

IUPAC4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCc1nnc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)o1
InChIInChI=1S/C21H18F5N9O2/c1-3-10-32-33-18(37-10)19(2)11-13(27)29-15(30-14(11)31-17(19)36)12-9-5-4-7-28-16(9)35(34-12)8-6-20(22,23)21(24,25)26/h4-5,7H,3,6,8H2,1-2H3,(H3,27,29,30,31,36)
InChIKeyFAFOJRDFZJIGNG-UHFFFAOYSA-N
MW523.43 g/mol
LogP3.26
Rot. Bonds6

About 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 89438229) has the molecular formula C21H18F5N9O2 and a molecular weight of 523.43 g/mol. Its IUPAC name is 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID89438229
Molecular FormulaC21H18F5N9O2
Molecular Weight523.43 g/mol
Exact Mass523.15
IUPAC Name4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCCc1nnc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)o1
InChIInChI=1S/C21H18F5N9O2/c1-3-10-32-33-18(37-10)19(2)11-13(27)29-15(30-14(11)31-17(19)36)12-9-5-4-7-28-16(9)35(34-12)8-6-20(22,23)21(24,25)26/h4-5,7H,3,6,8H2,1-2H3,(H3,27,29,30,31,36)
InChIKeyFAFOJRDFZJIGNG-UHFFFAOYSA-N
XLogP3.26
TPSA150.53 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 89438229) is 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CCc1nnc(C2(C)C(=O)Nc3nc(-c4nn(CCC(F)(F)C(F)(F)F)c5ncccc45)nc(N)c32)o1.
What is the InChIKey of 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is FAFOJRDFZJIGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N9O2/c1-3-10-32-33-18(37-10)19(2)11-13(27)29-15(30-14(11)31-17(19)36)12-9-5-4-7-28-16(9)35(34-12)8-6-20(22,23)21(24,25)26/h4-5,7H,3,6,8H2,1-2H3,(H3,27,29,30,31,36).
What are the key properties of 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 523.43 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(5-ethyl-1,3,4-oxadiazol-2-yl)-5-methyl-2-[1-(3,3,4,4,4-pentafluorobutyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 89438229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).