2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid

C28H33ClN6O6 — CID 164595559

About 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid

2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid (PubChem CID 164595559) has the molecular formula C28H33ClN6O6 and a molecular weight of 585.06 g/mol. Its IUPAC name is 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid.

Molecular Properties

• Compound Name: 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
• PubChem CID: 164595559
• Molecular Formula: C28H33ClN6O6
• Molecular Weight: 585.06 g/mol
• Exact Mass: 584.22
• IUPAC Name: 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
• SMILES: CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)O)c(=O)n2C
• InChI: InChI=1S/C28H33ClN6O6/c1-6-7-13-34-21-22(31-25(34)33-12-8-9-19(16-33)30-26(39)41-28(2,3)4)32(5)27(40)35(23(21)36)15-17-10-11-18(29)14-20(17)24(37)38/h10-11,14,19H,8-9,12-13,15-16H2,1-5H3,(H,30,39)(H,37,38)/t19-/m1/s1
• InChIKey: LTTKLESMISGVGF-LJQANCHMSA-N
• XLogP: 2.81
• TPSA: 140.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.06
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid?

The IUPAC name of 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid (CID 164595559) is 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid.

What is the SMILES notation for 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid?

The canonical SMILES for 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid is CC#CCn1c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1ccc(Cl)cc1C(=O)O)c(=O)n2C.

What is the InChIKey of 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid?

The InChIKey is LTTKLESMISGVGF-LJQANCHMSA-N. The full InChI is InChI=1S/C28H33ClN6O6/c1-6-7-13-34-21-22(31-25(34)33-12-8-9-19(16-33)30-26(39)41-28(2,3)4)32(5)27(40)35(23(21)36)15-17-10-11-18(29)14-20(17)24(37)38/h10-11,14,19H,8-9,12-13,15-16H2,1-5H3,(H,30,39)(H,37,38)/t19-/m1/s1.

What are the key properties of 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid?

2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid has a molecular weight of 585.06 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid is sourced from PubChem (CID 164595559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).