7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione

C23H22F2N4O3 — CID 46047709

IUPAC7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H22F2N4O3/c1-14(2)11-28-22(30)20-21(29(23(28)31)16-5-4-6-17(10-16)32-3)26-13-27(20)12-15-7-8-18(24)19(25)9-15/h4-10,13-14H,11-12H2,1-3H3
InChIKeyIYYBVOOFKNQWIP-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.34
Rot. Bonds6

About 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione

7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione (PubChem CID 46047709) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione
PubChem CID46047709
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione
SMILESCOc1cccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C23H22F2N4O3/c1-14(2)11-28-22(30)20-21(29(23(28)31)16-5-4-6-17(10-16)32-3)26-13-27(20)12-15-7-8-18(24)19(25)9-15/h4-10,13-14H,11-12H2,1-3H3
InChIKeyIYYBVOOFKNQWIP-UHFFFAOYSA-N
XLogP3.34
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione (CID 46047709) is 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione is COc1cccc(-n2c(=O)n(CC(C)C)c(=O)c3c2ncn3Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione?
The InChIKey is IYYBVOOFKNQWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c1-14(2)11-28-22(30)20-21(29(23(28)31)16-5-4-6-17(10-16)32-3)26-13-27(20)12-15-7-8-18(24)19(25)9-15/h4-10,13-14H,11-12H2,1-3H3.
What are the key properties of 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione?
7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione has a molecular weight of 440.45 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-difluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 46047709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).