4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide

C18H17F5N10O2 — CID 122616745

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

4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide (PubChem CID 122616745) has the molecular formula C18H17F5N10O2 and a molecular weight of 500.39 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide.

Molecular Properties

• Compound Name: 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide
• PubChem CID: 122616745
• Molecular Formula: C18H17F5N10O2
• Molecular Weight: 500.39 g/mol
• Exact Mass: 500.15
• IUPAC Name: 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide
• SMILES: Cn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)C(=O)NN)nc(CCC(F)(F)C(F)(F)F)nc21
• InChI: InChI=1S/C18H17F5N10O2/c1-16(15(35)32-25)8-10(24)29-12(30-11(8)31-14(16)34)9-6-5-26-33(2)13(6)28-7(27-9)3-4-17(19,20)18(21,22)23/h5H,3-4,25H2,1-2H3,(H,32,35)(H3,24,29,30,31,34)
• InChIKey: JBFMWFPHCAMOGR-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 179.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.39
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide?

The IUPAC name of 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide (CID 122616745) is 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide.

What is the SMILES notation for 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide?

The canonical SMILES for 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide is Cn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(C)C(=O)NN)nc(CCC(F)(F)C(F)(F)F)nc21.

What is the InChIKey of 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide?

The InChIKey is JBFMWFPHCAMOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F5N10O2/c1-16(15(35)32-25)8-10(24)29-12(30-11(8)31-14(16)34)9-6-5-26-33(2)13(6)28-7(27-9)3-4-17(19,20)18(21,22)23/h5H,3-4,25H2,1-2H3,(H,32,35)(H3,24,29,30,31,34).

What are the key properties of 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide?

4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide has a molecular weight of 500.39 g/mol, XLogP of 0.73, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide is sourced from PubChem (CID 122616745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).