7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C22H19ClF2N4O4 — CID 90402926

IUPAC7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)c(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF2N4O4/c1-27-19-18(20(31)28(22(27)32)9-2-10-30)29(12-13-3-5-14(23)6-4-13)21(26-19)33-15-7-8-16(24)17(25)11-15/h3-8,11,30H,2,9-10,12H2,1H3
InChIKeyHFWDKAHXRBSCOE-UHFFFAOYSA-N
MW476.87 g/mol
LogP3.05
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 90402926) has the molecular formula C22H19ClF2N4O4 and a molecular weight of 476.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID90402926
Molecular FormulaC22H19ClF2N4O4
Molecular Weight476.87 g/mol
Exact Mass476.11
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)c(F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF2N4O4/c1-27-19-18(20(31)28(22(27)32)9-2-10-30)29(12-13-3-5-14(23)6-4-13)21(26-19)33-15-7-8-16(24)17(25)11-15/h3-8,11,30H,2,9-10,12H2,1H3
InChIKeyHFWDKAHXRBSCOE-UHFFFAOYSA-N
XLogP3.05
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.87
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 90402926) is 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(F)c(F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is HFWDKAHXRBSCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O4/c1-27-19-18(20(31)28(22(27)32)9-2-10-30)29(12-13-3-5-14(23)6-4-13)21(26-19)33-15-7-8-16(24)17(25)11-15/h3-8,11,30H,2,9-10,12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 476.87 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(3,4-difluorophenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).