8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione

C26H27F2N5O5 — CID 162241217

IUPAC8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1
InChIInChI=1S/C26H27F2N5O5/c1-16-7-8-17(29-14-16)15-33-20-21(31(3)24(35)32(22(20)34)12-11-26(36)9-10-26)30-23(33)37-18-5-4-6-19(13-18)38-25(2,27)28/h4-8,13-14,36H,9-12,15H2,1-3H3
InChIKeyXCSGRNQRJCRUFJ-UHFFFAOYSA-N
MW527.53 g/mol
LogP3.35
Rot. Bonds9

About 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione

8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione (PubChem CID 162241217) has the molecular formula C26H27F2N5O5 and a molecular weight of 527.53 g/mol. Its IUPAC name is 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione
PubChem CID162241217
Molecular FormulaC26H27F2N5O5
Molecular Weight527.53 g/mol
Exact Mass527.20
IUPAC Name8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1
InChIInChI=1S/C26H27F2N5O5/c1-16-7-8-17(29-14-16)15-33-20-21(31(3)24(35)32(22(20)34)12-11-26(36)9-10-26)30-23(33)37-18-5-4-6-19(13-18)38-25(2,27)28/h4-8,13-14,36H,9-12,15H2,1-3H3
InChIKeyXCSGRNQRJCRUFJ-UHFFFAOYSA-N
XLogP3.35
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione (CID 162241217) is 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1.
What is the InChIKey of 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?
The InChIKey is XCSGRNQRJCRUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O5/c1-16-7-8-17(29-14-16)15-33-20-21(31(3)24(35)32(22(20)34)12-11-26(36)9-10-26)30-23(33)37-18-5-4-6-19(13-18)38-25(2,27)28/h4-8,13-14,36H,9-12,15H2,1-3H3.
What are the key properties of 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?
8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione has a molecular weight of 527.53 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1,1-difluoroethoxy)phenoxy]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione is sourced from PubChem (CID 162241217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).