1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C29H26F3N5O4 — CID 90402978

IUPAC1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccc(C)cn3)n(C)c2=O)cc1
InChIInChI=1S/C29H26F3N5O4/c1-18-7-10-21(33-15-18)17-36-24(14-20-5-4-6-23(13-20)41-29(30,31)32)34-26-25(36)27(38)37(28(39)35(26)2)16-19-8-11-22(40-3)12-9-19/h4-13,15H,14,16-17H2,1-3H3
InChIKeyKYVCFGVPQGGDRF-UHFFFAOYSA-N
MW565.55 g/mol
LogP4.19
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 90402978) has the molecular formula C29H26F3N5O4 and a molecular weight of 565.55 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID90402978
Molecular FormulaC29H26F3N5O4
Molecular Weight565.55 g/mol
Exact Mass565.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCOc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccc(C)cn3)n(C)c2=O)cc1
InChIInChI=1S/C29H26F3N5O4/c1-18-7-10-21(33-15-18)17-36-24(14-20-5-4-6-23(13-20)41-29(30,31)32)34-26-25(36)27(38)37(28(39)35(26)2)16-19-8-11-22(40-3)12-9-19/h4-13,15H,14,16-17H2,1-3H3
InChIKeyKYVCFGVPQGGDRF-UHFFFAOYSA-N
XLogP4.19
TPSA93.17 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.55
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 90402978) is 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is COc1ccc(Cn2c(=O)c3c(nc(Cc4cccc(OC(F)(F)F)c4)n3Cc3ccc(C)cn3)n(C)c2=O)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is KYVCFGVPQGGDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O4/c1-18-7-10-21(33-15-18)17-36-24(14-20-5-4-6-23(13-20)41-29(30,31)32)34-26-25(36)27(38)37(28(39)35(26)2)16-19-8-11-22(40-3)12-9-19/h4-13,15H,14,16-17H2,1-3H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 565.55 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 90402978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).