N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

C22H20N6O3 — CID 51981520

IUPACN-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)N[C@H]4CCc5ccccc54)cnc32)cc1
InChIInChI=1S/C22H20N6O3/c1-31-16-9-7-15(8-10-16)28-21-20(25-26-28)22(30)27(13-23-21)12-19(29)24-18-11-6-14-4-2-3-5-17(14)18/h2-5,7-10,13,18H,6,11-12H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyWELOUIBMRKRLET-SFHVURJKSA-N
MW416.44 g/mol
LogP1.79
Rot. Bonds5

About N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide

N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (PubChem CID 51981520) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
PubChem CID51981520
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC NameN-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
SMILESCOc1ccc(-n2nnc3c(=O)n(CC(=O)N[C@H]4CCc5ccccc54)cnc32)cc1
InChIInChI=1S/C22H20N6O3/c1-31-16-9-7-15(8-10-16)28-21-20(25-26-28)22(30)27(13-23-21)12-19(29)24-18-11-6-14-4-2-3-5-17(14)18/h2-5,7-10,13,18H,6,11-12H2,1H3,(H,24,29)/t18-/m0/s1
InChIKeyWELOUIBMRKRLET-SFHVURJKSA-N
XLogP1.79
TPSA103.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-phenylacetamide
CID 7111194
N-[(4-methoxyphenyl)methyl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 45030397
2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20869733
N-(2,3-dihydro-1H-inden-1-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 51273612
N-cyclopentyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869615
2-[3-(4-chlorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-cyclopentylacetamide
CID 7476025
N-cyclohexyl-2-[3-(4-fluorophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide
CID 20869616
3-(4-chlorophenyl)-6-[2-(4-methoxyphenyl)-2-oxoethyl]triazolo[4,5-d]pyrimidin-7-one
CID 7476078
methyl 2-[7-oxo-3-[4-(trifluoromethoxy)phenyl]triazolo[4,5-d]pyrimidin-6-yl]acetate
CID 7476151
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3854113
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 26065485
2-[3-(4-bromophenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]-N-methylacetamide
CID 7476086

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The IUPAC name of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide (CID 51981520) is N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide.
What is the SMILES notation for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The canonical SMILES for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is COc1ccc(-n2nnc3c(=O)n(CC(=O)N[C@H]4CCc5ccccc54)cnc32)cc1.
What is the InChIKey of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
The InChIKey is WELOUIBMRKRLET-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-31-16-9-7-15(8-10-16)28-21-20(25-26-28)22(30)27(13-23-21)12-19(29)24-18-11-6-14-4-2-3-5-17(14)18/h2-5,7-10,13,18H,6,11-12H2,1H3,(H,24,29)/t18-/m0/s1.
What are the key properties of N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide?
N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide has a molecular weight of 416.44 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-[3-(4-methoxyphenyl)-7-oxotriazolo[4,5-d]pyrimidin-6-yl]acetamide is sourced from PubChem (CID 51981520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).