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

C25H26F3N5O4 — CID 90402626

IUPAC1-(3-hydroxybutyl)-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(CCC(C)O)c(=O)n3C)nc1
InChIInChI=1S/C25H26F3N5O4/c1-15-7-8-18(29-13-15)14-33-20(12-17-5-4-6-19(11-17)37-25(26,27)28)30-22-21(33)23(35)32(10-9-16(2)34)24(36)31(22)3/h4-8,11,13,16,34H,9-10,12,14H2,1-3H3
InChIKeyXGEIIAHGTPCQCY-UHFFFAOYSA-N
MW517.51 g/mol
LogP2.91
Rot. Bonds8

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

1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 90402626) has the molecular formula C25H26F3N5O4 and a molecular weight of 517.51 g/mol. Its IUPAC name is 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID90402626
Molecular FormulaC25H26F3N5O4
Molecular Weight517.51 g/mol
Exact Mass517.19
IUPAC Name1-(3-hydroxybutyl)-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(CCC(C)O)c(=O)n3C)nc1
InChIInChI=1S/C25H26F3N5O4/c1-15-7-8-18(29-13-15)14-33-20(12-17-5-4-6-19(11-17)37-25(26,27)28)30-22-21(33)23(35)32(10-9-16(2)34)24(36)31(22)3/h4-8,11,13,16,34H,9-10,12,14H2,1-3H3
InChIKeyXGEIIAHGTPCQCY-UHFFFAOYSA-N
XLogP2.91
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 90402626) is 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxybutyl)-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(CCC(C)O)c(=O)n3C)nc1.
What is the InChIKey of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is XGEIIAHGTPCQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O4/c1-15-7-8-18(29-13-15)14-33-20(12-17-5-4-6-19(11-17)37-25(26,27)28)30-22-21(33)23(35)32(10-9-16(2)34)24(36)31(22)3/h4-8,11,13,16,34H,9-10,12,14H2,1-3H3.
What are the key properties of 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 517.51 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxybutyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90402626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).