3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one

C23H30N6O2 — CID 135450642

IUPAC3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCCC(=O)N1CCCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)C1
InChIInChI=1S/C23H30N6O2/c1-4-5-8-19(30)28-11-6-7-17(13-28)21-24-22-20(23(31)25-21)26-27-29(22)14-18-12-15(2)9-10-16(18)3/h9-10,12,17H,4-8,11,13-14H2,1-3H3,(H,24,25,31)
InChIKeyZSFSQWIZDQUIDE-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.08
Rot. Bonds6

About 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135450642) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135450642
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCCC(=O)N1CCCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)C1
InChIInChI=1S/C23H30N6O2/c1-4-5-8-19(30)28-11-6-7-17(13-28)21-24-22-20(23(31)25-21)26-27-29(22)14-18-12-15(2)9-10-16(18)3/h9-10,12,17H,4-8,11,13-14H2,1-3H3,(H,24,25,31)
InChIKeyZSFSQWIZDQUIDE-UHFFFAOYSA-N
XLogP3.08
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135450642) is 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is CCCCC(=O)N1CCCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)C1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ZSFSQWIZDQUIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-4-5-8-19(30)28-11-6-7-17(13-28)21-24-22-20(23(31)25-21)26-27-29(22)14-18-12-15(2)9-10-16(18)3/h9-10,12,17H,4-8,11,13-14H2,1-3H3,(H,24,25,31).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 422.53 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-5-(1-pentanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135450642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).