(3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone

C25H31N5O5S — CID 4583256

IUPAC(3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCOC(COc3cc(C)nc4nc(SC)nn34)C2)cc1OC1CCCC1
InChIInChI=1S/C25H31N5O5S/c1-16-12-22(30-24(26-16)27-25(28-30)36-3)34-15-19-14-29(10-11-33-19)23(31)17-8-9-20(32-2)21(13-17)35-18-6-4-5-7-18/h8-9,12-13,18-19H,4-7,10-11,14-15H2,1-3H3
InChIKeyVNAUOOBQJSYLKQ-UHFFFAOYSA-N
MW513.62 g/mol
LogP3.40
Rot. Bonds8

About (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone

(3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone (PubChem CID 4583256) has the molecular formula C25H31N5O5S and a molecular weight of 513.62 g/mol. Its IUPAC name is (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone
PubChem CID4583256
Molecular FormulaC25H31N5O5S
Molecular Weight513.62 g/mol
Exact Mass513.20
IUPAC Name(3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone
SMILESCOc1ccc(C(=O)N2CCOC(COc3cc(C)nc4nc(SC)nn34)C2)cc1OC1CCCC1
InChIInChI=1S/C25H31N5O5S/c1-16-12-22(30-24(26-16)27-25(28-30)36-3)34-15-19-14-29(10-11-33-19)23(31)17-8-9-20(32-2)21(13-17)35-18-6-4-5-7-18/h8-9,12-13,18-19H,4-7,10-11,14-15H2,1-3H3
InChIKeyVNAUOOBQJSYLKQ-UHFFFAOYSA-N
XLogP3.40
TPSA100.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone with MolForge

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Related Compounds

(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
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
(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-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]propan-1-one
CID 74229141
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
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
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
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
[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 81210339
(4-cyclopentyloxy-3-methoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55979698
[(2R)-2-ethylmorpholin-4-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 51934437

Frequently Asked Questions

What is the IUPAC name of (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone?
The IUPAC name of (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) is (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone.
What is the SMILES notation for (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone?
The canonical SMILES for (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone is COc1ccc(C(=O)N2CCOC(COc3cc(C)nc4nc(SC)nn34)C2)cc1OC1CCCC1.
What is the InChIKey of (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone?
The InChIKey is VNAUOOBQJSYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S/c1-16-12-22(30-24(26-16)27-25(28-30)36-3)34-15-19-14-29(10-11-33-19)23(31)17-8-9-20(32-2)21(13-17)35-18-6-4-5-7-18/h8-9,12-13,18-19H,4-7,10-11,14-15H2,1-3H3.
What are the key properties of (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone?
(3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone has a molecular weight of 513.62 g/mol, XLogP of 3.40, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclopentyloxy-4-methoxyphenyl)-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]methanone is sourced from PubChem (CID 4583256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).