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

C25H24F3N5O5 — CID 90402512

IUPAC1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1
InChIInChI=1S/C25H24F3N5O5/c1-15-6-7-16(29-13-15)14-33-19-20(31(2)23(35)32(21(19)34)11-10-24(36)8-9-24)30-22(33)37-17-4-3-5-18(12-17)38-25(26,27)28/h3-7,12-13,36H,8-11,14H2,1-2H3
InChIKeyNQKYZLVYKLROJI-UHFFFAOYSA-N
MW531.49 g/mol
LogP3.25
Rot. Bonds8

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

1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402512) has the molecular formula C25H24F3N5O5 and a molecular weight of 531.49 g/mol. Its IUPAC name is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402512
Molecular FormulaC25H24F3N5O5
Molecular Weight531.49 g/mol
Exact Mass531.17
IUPAC Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1
InChIInChI=1S/C25H24F3N5O5/c1-15-6-7-16(29-13-15)14-33-19-20(31(2)23(35)32(21(19)34)11-10-24(36)8-9-24)30-22(33)37-17-4-3-5-18(12-17)38-25(26,27)28/h3-7,12-13,36H,8-11,14H2,1-2H3
InChIKeyNQKYZLVYKLROJI-UHFFFAOYSA-N
XLogP3.25
TPSA113.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402512) is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1.
What is the InChIKey of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is NQKYZLVYKLROJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O5/c1-15-6-7-16(29-13-15)14-33-19-20(31(2)23(35)32(21(19)34)11-10-24(36)8-9-24)30-22(33)37-17-4-3-5-18(12-17)38-25(26,27)28/h3-7,12-13,36H,8-11,14H2,1-2H3.
What are the key properties of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 531.49 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).