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

C26H28F3N5O4 — CID 130445542

IUPAC1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCCC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(C)cn2)n(C)c1=O
InChIInChI=1S/C26H28F3N5O4/c1-4-19(35)10-11-33-24(36)22-23(32(3)25(33)37)31-21(34(22)15-18-9-8-16(2)14-30-18)13-17-6-5-7-20(12-17)38-26(27,28)29/h5-9,12,14,19,35H,4,10-11,13,15H2,1-3H3
InChIKeyVYUNPFJYXOLZGX-UHFFFAOYSA-N
MW531.54 g/mol
LogP3.30
Rot. Bonds9

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

1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 130445542) has the molecular formula C26H28F3N5O4 and a molecular weight of 531.54 g/mol. Its IUPAC name is 1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
PubChem CID130445542
Molecular FormulaC26H28F3N5O4
Molecular Weight531.54 g/mol
Exact Mass531.21
IUPAC Name1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
SMILESCCC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(C)cn2)n(C)c1=O
InChIInChI=1S/C26H28F3N5O4/c1-4-19(35)10-11-33-24(36)22-23(32(3)25(33)37)31-21(34(22)15-18-9-8-16(2)14-30-18)13-17-6-5-7-20(12-17)38-26(27,28)29/h5-9,12,14,19,35H,4,10-11,13,15H2,1-3H3
InChIKeyVYUNPFJYXOLZGX-UHFFFAOYSA-N
XLogP3.30
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 130445542) is 1-(3-hydroxypentyl)-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-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is CCC(O)CCn1c(=O)c2c(nc(Cc3cccc(OC(F)(F)F)c3)n2Cc2ccc(C)cn2)n(C)c1=O.
What is the InChIKey of 1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
The InChIKey is VYUNPFJYXOLZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O4/c1-4-19(35)10-11-33-24(36)22-23(32(3)25(33)37)31-21(34(22)15-18-9-8-16(2)14-30-18)13-17-6-5-7-20(12-17)38-26(27,28)29/h5-9,12,14,19,35H,4,10-11,13,15H2,1-3H3.
What are the key properties of 1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?
1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 531.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypentyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 130445542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).