8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

C23H25N5O3 — CID 662644

IUPAC8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1
InChIInChI=1S/C23H25N5O3/c1-27-20-19(21(29)26-23(27)30)28(14-6-9-16-7-4-3-5-8-16)22(25-20)24-15-17-10-12-18(31-2)13-11-17/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,24,25)(H,26,29,30)
InChIKeyHGLKNFCYVJQGPL-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.68
Rot. Bonds8

About 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione

8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (PubChem CID 662644) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
PubChem CID662644
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
SMILESCOc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1
InChIInChI=1S/C23H25N5O3/c1-27-20-19(21(29)26-23(27)30)28(14-6-9-16-7-4-3-5-8-16)22(25-20)24-15-17-10-12-18(31-2)13-11-17/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,24,25)(H,26,29,30)
InChIKeyHGLKNFCYVJQGPL-UHFFFAOYSA-N
XLogP2.68
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The IUPAC name of 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione (CID 662644) is 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione.
What is the SMILES notation for 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The canonical SMILES for 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is COc1ccc(CNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1.
What is the InChIKey of 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
The InChIKey is HGLKNFCYVJQGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-27-20-19(21(29)26-23(27)30)28(14-6-9-16-7-4-3-5-8-16)22(25-20)24-15-17-10-12-18(31-2)13-11-17/h3-5,7-8,10-13H,6,9,14-15H2,1-2H3,(H,24,25)(H,26,29,30).
What are the key properties of 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione?
8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione has a molecular weight of 419.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methylamino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione is sourced from PubChem (CID 662644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).