7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C22H20ClF2N5O5 — CID 90402900

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C22H20ClF2N5O5/c1-28-18-17(19(32)29(22(28)33)8-3-9-31)30(12-14-7-6-13(23)11-26-14)21(27-18)35-16-5-2-4-15(10-16)34-20(24)25/h2,4-7,10-11,20,31H,3,8-9,12H2,1H3
InChIKeyVVOSWPLBMMNEPD-UHFFFAOYSA-N
MW507.88 g/mol
LogP2.77
Rot. Bonds9

About 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 90402900) has the molecular formula C22H20ClF2N5O5 and a molecular weight of 507.88 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
PubChem CID90402900
Molecular FormulaC22H20ClF2N5O5
Molecular Weight507.88 g/mol
Exact Mass507.11
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
SMILESCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C22H20ClF2N5O5/c1-28-18-17(19(32)29(22(28)33)8-3-9-31)30(12-14-7-6-13(23)11-26-14)21(27-18)35-16-5-2-4-15(10-16)34-20(24)25/h2,4-7,10-11,20,31H,3,8-9,12H2,1H3
InChIKeyVVOSWPLBMMNEPD-UHFFFAOYSA-N
XLogP2.77
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.88
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 90402900) is 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)F)c1)n2Cc1ccc(Cl)cn1.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is VVOSWPLBMMNEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF2N5O5/c1-28-18-17(19(32)29(22(28)33)8-3-9-31)30(12-14-7-6-13(23)11-26-14)21(27-18)35-16-5-2-4-15(10-16)34-20(24)25/h2,4-7,10-11,20,31H,3,8-9,12H2,1H3.
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 507.88 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(difluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 90402900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).