[1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate

C27H36N5O6P — CID 129284402

About [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate

[1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate (PubChem CID 129284402) has the molecular formula C27H36N5O6P and a molecular weight of 557.59 g/mol. Its IUPAC name is [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate.

Molecular Properties

• Compound Name: [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate
• PubChem CID: 129284402
• Molecular Formula: C27H36N5O6P
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.24
• IUPAC Name: [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate
• SMILES: CCOP(=O)(OCC)OCC1CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1
• InChI: InChI=1S/C27H36N5O6P/c1-5-35-39(34,36-6-2)37-18-19-8-12-31(13-9-19)23-15-24-20(16-27(3,4)38-24)14-22(23)30-26(33)21-17-29-32-11-7-10-28-25(21)32/h7,10-11,14-15,17,19H,5-6,8-9,12-13,16,18H2,1-4H3,(H,30,33)
• InChIKey: IIARGGRGCGESPG-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate?

The IUPAC name of [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate (CID 129284402) is [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate.

What is the SMILES notation for [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate?

The canonical SMILES for [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate is CCOP(=O)(OCC)OCC1CCN(c2cc3c(cc2NC(=O)c2cnn4cccnc24)CC(C)(C)O3)CC1.

What is the InChIKey of [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate?

The InChIKey is IIARGGRGCGESPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N5O6P/c1-5-35-39(34,36-6-2)37-18-19-8-12-31(13-9-19)23-15-24-20(16-27(3,4)38-24)14-22(23)30-26(33)21-17-29-32-11-7-10-28-25(21)32/h7,10-11,14-15,17,19H,5-6,8-9,12-13,16,18H2,1-4H3,(H,30,33).

What are the key properties of [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate?

[1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate has a molecular weight of 557.59 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,2-dimethyl-5-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)-3H-1-benzofuran-6-yl]piperidin-4-yl]methyl diethyl phosphate is sourced from PubChem (CID 129284402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).