2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane

C27H32F2IN8OP — CID 164905814

IUPAC2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane
SMILESCC.Cc1ccc(NC(=O)CN2CCCCC(F)(F)C2)cc1Nc1ncccc1-c1ncnc2c1ncn2PI
InChIInChI=1S/C25H26F2IN8OP.C2H6/c1-16-6-7-17(33-20(37)12-35-10-3-2-8-25(26,27)13-35)11-19(16)34-23-18(5-4-9-29-23)21-22-24(31-14-30-21)36(38-28)15-32-22;1-2/h4-7,9,11,14-15,38H,2-3,8,10,12-13H2,1H3,(H,29,34)(H,33,37);1-2H3
InChIKeyYAVFGBNOVHUFOB-UHFFFAOYSA-N
MW680.48 g/mol
LogP6.82
Rot. Bonds7

About 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane

2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane (PubChem CID 164905814) has the molecular formula C27H32F2IN8OP and a molecular weight of 680.48 g/mol. Its IUPAC name is 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane.

Molecular Properties

Compound Name2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane
PubChem CID164905814
Molecular FormulaC27H32F2IN8OP
Molecular Weight680.48 g/mol
Exact Mass680.14
IUPAC Name2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane
SMILESCC.Cc1ccc(NC(=O)CN2CCCCC(F)(F)C2)cc1Nc1ncccc1-c1ncnc2c1ncn2PI
InChIInChI=1S/C25H26F2IN8OP.C2H6/c1-16-6-7-17(33-20(37)12-35-10-3-2-8-25(26,27)13-35)11-19(16)34-23-18(5-4-9-29-23)21-22-24(31-14-30-21)36(38-28)15-32-22;1-2/h4-7,9,11,14-15,38H,2-3,8,10,12-13H2,1H3,(H,29,34)(H,33,37);1-2H3
InChIKeyYAVFGBNOVHUFOB-UHFFFAOYSA-N
XLogP6.82
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.48
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane?
The IUPAC name of 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane (CID 164905814) is 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane.
What is the SMILES notation for 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane?
The canonical SMILES for 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane is CC.Cc1ccc(NC(=O)CN2CCCCC(F)(F)C2)cc1Nc1ncccc1-c1ncnc2c1ncn2PI.
What is the InChIKey of 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane?
The InChIKey is YAVFGBNOVHUFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2IN8OP.C2H6/c1-16-6-7-17(33-20(37)12-35-10-3-2-8-25(26,27)13-35)11-19(16)34-23-18(5-4-9-29-23)21-22-24(31-14-30-21)36(38-28)15-32-22;1-2/h4-7,9,11,14-15,38H,2-3,8,10,12-13H2,1H3,(H,29,34)(H,33,37);1-2H3.
What are the key properties of 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane?
2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane has a molecular weight of 680.48 g/mol, XLogP of 6.82, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoroazepan-1-yl)-N-[3-[[3-(9-iodophosphanylpurin-6-yl)-2-pyridinyl]amino]-4-methylphenyl]acetamide;ethane is sourced from PubChem (CID 164905814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).