methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate

C28H34FN7O6 — CID 164595466

About methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate

methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate (PubChem CID 164595466) has the molecular formula C28H34FN7O6 and a molecular weight of 583.62 g/mol. Its IUPAC name is methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate
• PubChem CID: 164595466
• Molecular Formula: C28H34FN7O6
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.26
• IUPAC Name: methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(F)ccc1C(=O)OC)c(=O)n2C
• InChI: InChI=1S/C28H34FN7O6/c1-7-8-14-35-21-22(32-25(35)34-13-9-10-17(15-34)30-26(39)42-28(2,3)4)33(5)27(40)36(23(21)37)16-19-18(24(38)41-6)11-12-20(29)31-19/h11-12,17H,9-10,13-16H2,1-6H3,(H,30,39)/t17-/m1/s1
• InChIKey: YLSDHVGLDBPZLR-QGZVFWFLSA-N
• XLogP: 1.78
• TPSA: 142.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?

The IUPAC name of methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate (CID 164595466) is methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate.

What is the SMILES notation for methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?

The canonical SMILES for methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1nc(F)ccc1C(=O)OC)c(=O)n2C.

What is the InChIKey of methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?

The InChIKey is YLSDHVGLDBPZLR-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H34FN7O6/c1-7-8-14-35-21-22(32-25(35)34-13-9-10-17(15-34)30-26(39)42-28(2,3)4)33(5)27(40)36(23(21)37)16-19-18(24(38)41-6)11-12-20(29)31-19/h11-12,17H,9-10,13-16H2,1-6H3,(H,30,39)/t17-/m1/s1.

What are the key properties of methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate?

methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate has a molecular weight of 583.62 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluoropyridine-3-carboxylate is sourced from PubChem (CID 164595466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).