5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C26H27N5O4 — CID 58448405

IUPAC5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOC[C@@H]1CCCN1C(=O)c1c(C)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C26H27N5O4/c1-17-8-6-12-21(23(17)25(33)30-13-7-11-20(30)16-34-2)35-15-19-14-22(32)31-26(27-19)28-24(29-31)18-9-4-3-5-10-18/h3-6,8-10,12,14,20H,7,11,13,15-16H2,1-2H3,(H,27,28,29)/t20-/m0/s1
InChIKeyJVLAUMWNRKDBNJ-FQEVSTJZSA-N
MW473.53 g/mol
LogP3.22
Rot. Bonds7

About 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 58448405) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID58448405
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOC[C@@H]1CCCN1C(=O)c1c(C)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C26H27N5O4/c1-17-8-6-12-21(23(17)25(33)30-13-7-11-20(30)16-34-2)35-15-19-14-22(32)31-26(27-19)28-24(29-31)18-9-4-3-5-10-18/h3-6,8-10,12,14,20H,7,11,13,15-16H2,1-2H3,(H,27,28,29)/t20-/m0/s1
InChIKeyJVLAUMWNRKDBNJ-FQEVSTJZSA-N
XLogP3.22
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one 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 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 58448405) is 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COC[C@@H]1CCCN1C(=O)c1c(C)cccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is JVLAUMWNRKDBNJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-17-8-6-12-21(23(17)25(33)30-13-7-11-20(30)16-34-2)35-15-19-14-22(32)31-26(27-19)28-24(29-31)18-9-4-3-5-10-18/h3-6,8-10,12,14,20H,7,11,13,15-16H2,1-2H3,(H,27,28,29)/t20-/m0/s1.
What are the key properties of 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 473.53 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 58448405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).