1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C25H24F3N5O4 — CID 90402776

IUPAC1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1
InChIInChI=1S/C25H24F3N5O4/c1-31-21-20(22(34)32(23(31)35)12-10-24(36)8-9-24)33(15-17-6-2-3-11-29-17)19(30-21)14-16-5-4-7-18(13-16)37-25(26,27)28/h2-7,11,13,36H,8-10,12,14-15H2,1H3
InChIKeyDZEMLWNEZFLPFR-UHFFFAOYSA-N
MW515.49 g/mol
LogP2.74
Rot. Bonds8

About 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 90402776) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID90402776
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1
InChIInChI=1S/C25H24F3N5O4/c1-31-21-20(22(34)32(23(31)35)12-10-24(36)8-9-24)33(15-17-6-2-3-11-29-17)19(30-21)14-16-5-4-7-18(13-16)37-25(26,27)28/h2-7,11,13,36H,8-10,12,14-15H2,1H3
InChIKeyDZEMLWNEZFLPFR-UHFFFAOYSA-N
XLogP2.74
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 90402776) is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cn1c(=O)n(CCC2(O)CC2)c(=O)c2c1nc(Cc1cccc(OC(F)(F)F)c1)n2Cc1ccccn1.
What is the InChIKey of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is DZEMLWNEZFLPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-31-21-20(22(34)32(23(31)35)12-10-24(36)8-9-24)33(15-17-6-2-3-11-29-17)19(30-21)14-16-5-4-7-18(13-16)37-25(26,27)28/h2-7,11,13,36H,8-10,12,14-15H2,1H3.
What are the key properties of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 515.49 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-(pyridin-2-ylmethyl)-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90402776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).