N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine

C22H20N7OP — CID 44561737

IUPACN-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine
SMILESCP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ncc23)cc1
InChIInChI=1S/C22H20N7OP/c1-31(2,30)17-8-6-16(7-9-17)27-21-20-22(24-13-23-21)29(14-25-20)11-10-15-4-3-5-19-18(15)12-26-28-19/h3-14H,1-2H3,(H,26,28)(H,23,24,27)/b11-10+
InChIKeyIWGIXRMJMSKLGP-ZHACJKMWSA-N
MW429.42 g/mol
LogP4.32
Rot. Bonds5

About N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine

N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine (PubChem CID 44561737) has the molecular formula C22H20N7OP and a molecular weight of 429.42 g/mol. Its IUPAC name is N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine.

Molecular Properties

Compound NameN-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine
PubChem CID44561737
Molecular FormulaC22H20N7OP
Molecular Weight429.42 g/mol
Exact Mass429.15
IUPAC NameN-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine
SMILESCP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ncc23)cc1
InChIInChI=1S/C22H20N7OP/c1-31(2,30)17-8-6-16(7-9-17)27-21-20-22(24-13-23-21)29(14-25-20)11-10-15-4-3-5-19-18(15)12-26-28-19/h3-14H,1-2H3,(H,26,28)(H,23,24,27)/b11-10+
InChIKeyIWGIXRMJMSKLGP-ZHACJKMWSA-N
XLogP4.32
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine?
The IUPAC name of N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine (CID 44561737) is N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine.
What is the SMILES notation for N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine?
The canonical SMILES for N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine is CP(C)(=O)c1ccc(Nc2ncnc3c2ncn3/C=C/c2cccc3[nH]ncc23)cc1.
What is the InChIKey of N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine?
The InChIKey is IWGIXRMJMSKLGP-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H20N7OP/c1-31(2,30)17-8-6-16(7-9-17)27-21-20-22(24-13-23-21)29(14-25-20)11-10-15-4-3-5-19-18(15)12-26-28-19/h3-14H,1-2H3,(H,26,28)(H,23,24,27)/b11-10+.
What are the key properties of N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine?
N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine has a molecular weight of 429.42 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dimethylphosphorylphenyl)-9-[(E)-2-(1H-indazol-4-yl)ethenyl]purin-6-amine is sourced from PubChem (CID 44561737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).