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

C24H21F5N10O2 — CID 118142348

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

4-amino-5-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118142348) has the molecular formula C24H21F5N10O2 and a molecular weight of 576.49 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118142348
• Molecular Formula: C24H21F5N10O2
• Molecular Weight: 576.49 g/mol
• Exact Mass: 576.18
• IUPAC Name: 4-amino-5-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: Cn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(c3nnc(C4CC4)o3)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21
• InChI: InChI=1S/C24H21F5N10O2/c1-39-18-11(8-31-39)14(32-12(33-18)6-7-22(25,26)24(27,28)29)17-34-15(30)13-16(35-17)36-20(40)23(13,10-4-5-10)21-38-37-19(41-21)9-2-3-9/h8-10H,2-7H2,1H3,(H3,30,34,35,36,40)
• InChIKey: QFEFEACAXADSFY-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 163.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.49
LogP ≤ 5	3.44
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-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-5-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118142348) is 4-amino-5-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 4-amino-5-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cn1ncc2c(-c3nc(N)c4c(n3)NC(=O)C4(c3nnc(C4CC4)o3)C3CC3)nc(CCC(F)(F)C(F)(F)F)nc21.

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

The InChIKey is QFEFEACAXADSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F5N10O2/c1-39-18-11(8-31-39)14(32-12(33-18)6-7-22(25,26)24(27,28)29)17-34-15(30)13-16(35-17)36-20(40)23(13,10-4-5-10)21-38-37-19(41-21)9-2-3-9/h8-10H,2-7H2,1H3,(H3,30,34,35,36,40).

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

4-amino-5-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 576.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-cyclopropyl-5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118142348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).