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

C26H26F3N5O4 — CID 90403272

IUPAC1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1
InChIInChI=1S/C26H26F3N5O4/c1-16-6-7-18(30-14-16)15-34-20(13-17-4-3-5-19(12-17)38-26(27,28)29)31-22-21(34)23(35)33(24(36)32(22)2)11-10-25(37)8-9-25/h3-7,12,14,37H,8-11,13,15H2,1-2H3
InChIKeyWFLQURKWOLBSOD-UHFFFAOYSA-N
MW529.52 g/mol
LogP3.05
Rot. Bonds8

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

1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 90403272) has the molecular formula C26H26F3N5O4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID90403272
Molecular FormulaC26H26F3N5O4
Molecular Weight529.52 g/mol
Exact Mass529.19
IUPAC Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(Cc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCC2(O)CC2)c(=O)n3C)nc1
InChIInChI=1S/C26H26F3N5O4/c1-16-6-7-18(30-14-16)15-34-20(13-17-4-3-5-19(12-17)38-26(27,28)29)31-22-21(34)23(35)33(24(36)32(22)2)11-10-25(37)8-9-25/h3-7,12,14,37H,8-11,13,15H2,1-2H3
InChIKeyWFLQURKWOLBSOD-UHFFFAOYSA-N
XLogP3.05
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 90403272) is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]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)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is Cc1ccc(Cn2c(Cc3cccc(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)phenyl]methyl]purine-2,6-dione?
The InChIKey is WFLQURKWOLBSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O4/c1-16-6-7-18(30-14-16)15-34-20(13-17-4-3-5-19(12-17)38-26(27,28)29)31-22-21(34)23(35)33(24(36)32(22)2)11-10-25(37)8-9-25/h3-7,12,14,37H,8-11,13,15H2,1-2H3.
What are the key properties of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 529.52 g/mol, XLogP of 3.05, 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-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90403272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).