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

C23H24F5N11O — CID 118142317

About 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-[1-(2-methylpropyl)triazol-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-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118142317) has the molecular formula C23H24F5N11O and a molecular weight of 565.51 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-[1-(2-methylpropyl)triazol-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-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118142317
• Molecular Formula: C23H24F5N11O
• Molecular Weight: 565.51 g/mol
• Exact Mass: 565.21
• IUPAC Name: 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)Cn1cc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)nc5c4cnn5C)nc(N)c32)nn1
• InChI: InChI=1S/C23H24F5N11O/c1-10(2)8-39-9-12(36-37-39)21(3)14-16(29)33-18(34-17(14)35-20(21)40)15-11-7-30-38(4)19(11)32-13(31-15)5-6-22(24,25)23(26,27)28/h7,9-10H,5-6,8H2,1-4H3,(H3,29,33,34,35,40)
• InChIKey: ANMHWQIPZYTNGP-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 155.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.51
LogP ≤ 5	3.04
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-[1-(2-methylpropyl)triazol-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-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118142317) is 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-[1-(2-methylpropyl)triazol-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-[1-(2-methylpropyl)triazol-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-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)Cn1cc(C2(C)C(=O)Nc3nc(-c4nc(CCC(F)(F)C(F)(F)F)nc5c4cnn5C)nc(N)c32)nn1.

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-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is ANMHWQIPZYTNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F5N11O/c1-10(2)8-39-9-12(36-37-39)21(3)14-16(29)33-18(34-17(14)35-20(21)40)15-11-7-30-38(4)19(11)32-13(31-15)5-6-22(24,25)23(26,27)28/h7,9-10H,5-6,8H2,1-4H3,(H3,29,33,34,35,40).

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-[1-(2-methylpropyl)triazol-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-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 565.51 g/mol, XLogP of 3.04, 7 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-[1-(2-methylpropyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118142317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).