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

C20H18F5N11O — CID 118142421

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

4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118142421) has the molecular formula C20H18F5N11O and a molecular weight of 523.43 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]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118142421
• Molecular Formula: C20H18F5N11O
• Molecular Weight: 523.43 g/mol
• Exact Mass: 523.16
• IUPAC Name: 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cn1ncc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)nc5c4cnn5C)nc(N)c32)n1
• InChI: InChI=1S/C20H18F5N11O/c1-18(9-7-28-36(3)34-9)11-13(26)31-15(32-14(11)33-17(18)37)12-8-6-27-35(2)16(8)30-10(29-12)4-5-19(21,22)20(23,24)25/h6-7H,4-5H2,1-3H3,(H3,26,31,32,33,37)
• InChIKey: DYXXSRFBEDFRJM-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 155.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

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]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118142421) is 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

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]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1ncc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)nc5c4cnn5C)nc(N)c32)n1.

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]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is DYXXSRFBEDFRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N11O/c1-18(9-7-28-36(3)34-9)11-13(26)31-15(32-14(11)33-17(18)37)12-8-6-27-35(2)16(8)30-10(29-12)4-5-19(21,22)20(23,24)25/h6-7H,4-5H2,1-3H3,(H3,26,31,32,33,37).

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]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 523.43 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 11 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]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118142421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).