2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one

C23H23N5O3 — CID 153283042

IUPAC2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one
SMILESC=CCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)nc(OCc3ccccc3)c21
InChIInChI=1S/C23H23N5O3/c1-3-13-27-19-20(28(23(27)29)14-16-9-11-18(30-2)12-10-16)25-22(24)26-21(19)31-15-17-7-5-4-6-8-17/h3-12H,1,13-15H2,2H3,(H2,24,25,26)
InChIKeyFWJQZSHOAGRHKN-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.00
Rot. Bonds8

About 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one

2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one (PubChem CID 153283042) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one.

Molecular Properties

Compound Name2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one
PubChem CID153283042
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one
SMILESC=CCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)nc(OCc3ccccc3)c21
InChIInChI=1S/C23H23N5O3/c1-3-13-27-19-20(28(23(27)29)14-16-9-11-18(30-2)12-10-16)25-22(24)26-21(19)31-15-17-7-5-4-6-8-17/h3-12H,1,13-15H2,2H3,(H2,24,25,26)
InChIKeyFWJQZSHOAGRHKN-UHFFFAOYSA-N
XLogP3.00
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one?
The IUPAC name of 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one (CID 153283042) is 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one.
What is the SMILES notation for 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one?
The canonical SMILES for 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one is C=CCn1c(=O)n(Cc2ccc(OC)cc2)c2nc(N)nc(OCc3ccccc3)c21.
What is the InChIKey of 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one?
The InChIKey is FWJQZSHOAGRHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-3-13-27-19-20(28(23(27)29)14-16-9-11-18(30-2)12-10-16)25-22(24)26-21(19)31-15-17-7-5-4-6-8-17/h3-12H,1,13-15H2,2H3,(H2,24,25,26).
What are the key properties of 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one?
2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one has a molecular weight of 417.47 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(4-methoxyphenyl)methyl]-6-phenylmethoxy-7-prop-2-enylpurin-8-one is sourced from PubChem (CID 153283042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).