3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one

C23H26N6O3S — CID 74229141

IUPAC3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=O)CCc4c[nH]c5ccccc45)CCO3)n2n1
InChIInChI=1S/C23H26N6O3S/c1-15-11-21(29-22(25-15)26-23(27-29)33-2)32-14-17-13-28(9-10-31-17)20(30)8-7-16-12-24-19-6-4-3-5-18(16)19/h3-6,11-12,17,24H,7-10,13-14H2,1-2H3
InChIKeySDMVOWSZCCNRAA-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.87
Rot. Bonds7

About 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one

3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one (PubChem CID 74229141) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one
PubChem CID74229141
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC Name3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one
SMILESCSc1nc2nc(C)cc(OCC3CN(C(=O)CCc4c[nH]c5ccccc45)CCO3)n2n1
InChIInChI=1S/C23H26N6O3S/c1-15-11-21(29-22(25-15)26-23(27-29)33-2)32-14-17-13-28(9-10-31-17)20(30)8-7-16-12-24-19-6-4-3-5-18(16)19/h3-6,11-12,17,24H,7-10,13-14H2,1-2H3
InChIKeySDMVOWSZCCNRAA-UHFFFAOYSA-N
XLogP2.87
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one with MolForge

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Related Compounds

1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(naphthalen-1-ylmethylsulfanyl)ethanone
CID 4597033
1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 3750017
1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone
CID 3859253
N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
CID 3740898
(2-methoxy-4-methylsulfanylphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone
CID 74228530
(3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone
CID 4583256
3-(1H-indol-3-yl)-1-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]propan-1-one
CID 110102712
(1S,4R)-4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 74229020
4,7,7-trimethyl-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
CID 3761730
3-(1H-indol-3-yl)-1-[2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]propan-1-one
CID 155899693
N-(2-bromo-4-fluorophenyl)-2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholine-4-carbothioamide
CID 4986301
3-(1H-indol-3-yl)-1-[(2S)-2-[6-methyl-4-(pyridin-2-ylamino)-2-pyridinyl]morpholin-4-yl]propan-1-one
CID 124993957

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one (CID 74229141) is 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one is CSc1nc2nc(C)cc(OCC3CN(C(=O)CCc4c[nH]c5ccccc45)CCO3)n2n1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one?
The InChIKey is SDMVOWSZCCNRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-15-11-21(29-22(25-15)26-23(27-29)33-2)32-14-17-13-28(9-10-31-17)20(30)8-7-16-12-24-19-6-4-3-5-18(16)19/h3-6,11-12,17,24H,7-10,13-14H2,1-2H3.
What are the key properties of 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one?
3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one has a molecular weight of 466.57 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 74229141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).