2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine

C23H26N5O3P — CID 170722633

IUPAC2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(CNc2nc(P(C)(C)=O)nc3c2ncn3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H26N5O3P/c1-30-18-9-5-16(6-10-18)13-24-21-20-22(27-23(26-21)32(3,4)29)28(15-25-20)14-17-7-11-19(31-2)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,24,26,27)
InChIKeyJEROBJFHNYEGDN-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.75
Rot. Bonds8

About 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine

2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 170722633) has the molecular formula C23H26N5O3P and a molecular weight of 451.47 g/mol. Its IUPAC name is 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID170722633
Molecular FormulaC23H26N5O3P
Molecular Weight451.47 g/mol
Exact Mass451.18
IUPAC Name2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(CNc2nc(P(C)(C)=O)nc3c2ncn3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H26N5O3P/c1-30-18-9-5-16(6-10-18)13-24-21-20-22(27-23(26-21)32(3,4)29)28(15-25-20)14-17-7-11-19(31-2)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,24,26,27)
InChIKeyJEROBJFHNYEGDN-UHFFFAOYSA-N
XLogP3.75
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-diethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
CID 170722651
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
CID 121390711
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893
9-[(4-methoxyphenyl)methyl]-2,6-dimethylpurine
CID 71171876
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
2-chloro-N-(4-methoxy-2,6-dimethylphenyl)-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 56930431
2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244
2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol
CID 142640760
5-chloro-2-hydrazinyl-N-[(4-methoxyphenyl)methyl]pyrimidin-4-amine
CID 80932410
1-[(4-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-5,6-dimethylbenzimidazol-4-amine
CID 166683942

Frequently Asked Questions

What is the IUPAC name of 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine (CID 170722633) is 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(CNc2nc(P(C)(C)=O)nc3c2ncn3Cc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is JEROBJFHNYEGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N5O3P/c1-30-18-9-5-16(6-10-18)13-24-21-20-22(27-23(26-21)32(3,4)29)28(15-25-20)14-17-7-11-19(31-2)12-8-17/h5-12,15H,13-14H2,1-4H3,(H,24,26,27).
What are the key properties of 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine?
2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 451.47 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 170722633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).