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

C26H24F3N5O5 — CID 90441053

IUPAC1-[2-(1-hydroxycyclopropyl)acetyl]-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(C(=O)CC2(O)CC2)c(=O)n3C)nc1
InChIInChI=1S/C26H24F3N5O5/c1-15-6-7-17(30-13-15)14-33-19(11-16-4-3-5-18(10-16)39-26(27,28)29)31-22-21(33)23(36)34(24(37)32(22)2)20(35)12-25(38)8-9-25/h3-7,10,13,38H,8-9,11-12,14H2,1-2H3
InChIKeyFLIQXRCLRUHLKW-UHFFFAOYSA-N
MW543.50 g/mol
LogP2.69
Rot. Bonds7

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

1-[2-(1-hydroxycyclopropyl)acetyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 90441053) has the molecular formula C26H24F3N5O5 and a molecular weight of 543.50 g/mol. Its IUPAC name is 1-[2-(1-hydroxycyclopropyl)acetyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(1-hydroxycyclopropyl)acetyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID90441053
Molecular FormulaC26H24F3N5O5
Molecular Weight543.50 g/mol
Exact Mass543.17
IUPAC Name1-[2-(1-hydroxycyclopropyl)acetyl]-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(C(=O)CC2(O)CC2)c(=O)n3C)nc1
InChIInChI=1S/C26H24F3N5O5/c1-15-6-7-17(30-13-15)14-33-19(11-16-4-3-5-18(10-16)39-26(27,28)29)31-22-21(33)23(36)34(24(37)32(22)2)20(35)12-25(38)8-9-25/h3-7,10,13,38H,8-9,11-12,14H2,1-2H3
InChIKeyFLIQXRCLRUHLKW-UHFFFAOYSA-N
XLogP2.69
TPSA121.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-[2-(1-hydroxycyclopropyl)acetyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-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)acetyl]-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)acetyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 90441053) is 1-[2-(1-hydroxycyclopropyl)acetyl]-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)acetyl]-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)acetyl]-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(C(=O)CC2(O)CC2)c(=O)n3C)nc1.
What is the InChIKey of 1-[2-(1-hydroxycyclopropyl)acetyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is FLIQXRCLRUHLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O5/c1-15-6-7-17(30-13-15)14-33-19(11-16-4-3-5-18(10-16)39-26(27,28)29)31-22-21(33)23(36)34(24(37)32(22)2)20(35)12-25(38)8-9-25/h3-7,10,13,38H,8-9,11-12,14H2,1-2H3.
What are the key properties of 1-[2-(1-hydroxycyclopropyl)acetyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1-[2-(1-hydroxycyclopropyl)acetyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 543.50 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxycyclopropyl)acetyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90441053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).