[(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate

C22H27FN8O2 — CID 144678005

About [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate

[(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate (PubChem CID 144678005) has the molecular formula C22H27FN8O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate.

Molecular Properties

• Compound Name: [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate
• PubChem CID: 144678005
• Molecular Formula: C22H27FN8O2
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.22
• IUPAC Name: [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate
• SMILES: CC(C)c1cc(-c2nc3nc(/C(N)=N/OC=O)nc(NC(C)C4CCC4)c3n2C)ncc1F
• InChI: InChI=1S/C22H27FN8O2/c1-11(2)14-8-16(25-9-15(14)23)22-29-20-17(31(22)4)19(26-12(3)13-6-5-7-13)27-21(28-20)18(24)30-33-10-32/h8-13H,5-7H2,1-4H3,(H2,24,30)(H,26,27,28)
• InChIKey: IUYHKFVHDUQWFU-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 133.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate?

The IUPAC name of [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate (CID 144678005) is [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate.

What is the SMILES notation for [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate?

The canonical SMILES for [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate is CC(C)c1cc(-c2nc3nc(/C(N)=N/OC=O)nc(NC(C)C4CCC4)c3n2C)ncc1F.

What is the InChIKey of [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate?

The InChIKey is IUYHKFVHDUQWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O2/c1-11(2)14-8-16(25-9-15(14)23)22-29-20-17(31(22)4)19(26-12(3)13-6-5-7-13)27-21(28-20)18(24)30-33-10-32/h8-13H,5-7H2,1-4H3,(H2,24,30)(H,26,27,28).

What are the key properties of [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate?

[(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate has a molecular weight of 454.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino-[6-(1-cyclobutylethylamino)-8-(5-fluoro-4-propan-2-yl-2-pyridinyl)-7-methylpurin-2-yl]methylidene]amino] formate is sourced from PubChem (CID 144678005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).