8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C22H27N5O3 — CID 11589609

IUPAC8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(NC3CC4CCC3C4)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H27N5O3/c1-25-19-18(20(28)26(2)22(25)29)27(12-13-5-8-16(30-3)9-6-13)21(24-19)23-17-11-14-4-7-15(17)10-14/h5-6,8-9,14-15,17H,4,7,10-12H2,1-3H3,(H,23,24)
InChIKeyUVWJEQRXTDKNOV-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.09
Rot. Bonds5

About 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 11589609) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID11589609
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCOc1ccc(Cn2c(NC3CC4CCC3C4)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H27N5O3/c1-25-19-18(20(28)26(2)22(25)29)27(12-13-5-8-16(30-3)9-6-13)21(24-19)23-17-11-14-4-7-15(17)10-14/h5-6,8-9,14-15,17H,4,7,10-12H2,1-3H3,(H,23,24)
InChIKeyUVWJEQRXTDKNOV-UHFFFAOYSA-N
XLogP2.09
TPSA83.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 11589609) is 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1ccc(Cn2c(NC3CC4CCC3C4)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is UVWJEQRXTDKNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-25-19-18(20(28)26(2)22(25)29)27(12-13-5-8-16(30-3)9-6-13)21(24-19)23-17-11-14-4-7-15(17)10-14/h5-6,8-9,14-15,17H,4,7,10-12H2,1-3H3,(H,23,24).
What are the key properties of 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 409.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bicyclo[2.2.1]heptanylamino)-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 11589609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).