4-amino-5-[amino(hydroxy)methyl]-5-methyl-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

C18H18F5N9O2 — CID 123631423

About 4-amino-5-[amino(hydroxy)methyl]-5-methyl-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-[amino(hydroxy)methyl]-5-methyl-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 123631423) has the molecular formula C18H18F5N9O2 and a molecular weight of 487.39 g/mol. Its IUPAC name is 4-amino-5-[amino(hydroxy)methyl]-5-methyl-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-[amino(hydroxy)methyl]-5-methyl-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: 123631423
• Molecular Formula: C18H18F5N9O2
• Molecular Weight: 487.39 g/mol
• Exact Mass: 487.15
• IUPAC Name: 4-amino-5-[amino(hydroxy)methyl]-5-methyl-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(C)C(N)O)nc(CCC(F)(F)C(F)(F)F)nc21
• InChI: InChI=1S/C18H18F5N9O2/c1-16(14(25)33)8-10(24)29-12(30-11(8)31-15(16)34)9-6-5-26-32(2)13(6)28-7(27-9)3-4-17(19,20)18(21,22)23/h5,14,33H,3-4,25H2,1-2H3,(H3,24,29,30,31,34)
• InChIKey: AHXXKTICBXQCPM-UHFFFAOYSA-N
• XLogP: 1.02
• TPSA: 170.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[amino(hydroxy)methyl]-5-methyl-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-[amino(hydroxy)methyl]-5-methyl-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 123631423) is 4-amino-5-[amino(hydroxy)methyl]-5-methyl-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-[amino(hydroxy)methyl]-5-methyl-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-[amino(hydroxy)methyl]-5-methyl-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(C)C(N)O)nc(CCC(F)(F)C(F)(F)F)nc21.

What is the InChIKey of 4-amino-5-[amino(hydroxy)methyl]-5-methyl-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 AHXXKTICBXQCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N9O2/c1-16(14(25)33)8-10(24)29-12(30-11(8)31-15(16)34)9-6-5-26-32(2)13(6)28-7(27-9)3-4-17(19,20)18(21,22)23/h5,14,33H,3-4,25H2,1-2H3,(H3,24,29,30,31,34).

What are the key properties of 4-amino-5-[amino(hydroxy)methyl]-5-methyl-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-[amino(hydroxy)methyl]-5-methyl-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 487.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[amino(hydroxy)methyl]-5-methyl-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 123631423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).