[6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate

C26H28N6O4S3 — CID 121401221

IUPAC[6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate
SMILESCCC(CN=[N+]=[N-])Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(OS(C)(=O)=O)n3)c1S2
InChIInChI=1S/C26H28N6O4S3/c1-3-17(16-28-31-27)29-18-7-8-22-24(13-18)37-23-6-4-5-20(26(23)38-22)21-14-19(32-9-11-35-12-10-32)15-25(30-21)36-39(2,33)34/h4-8,13-15,17,29H,3,9-12,16H2,1-2H3
InChIKeyIHNLLBODWRARIN-UHFFFAOYSA-N
MW584.75 g/mol
LogP6.04
Rot. Bonds9

About [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate

[6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate (PubChem CID 121401221) has the molecular formula C26H28N6O4S3 and a molecular weight of 584.75 g/mol. Its IUPAC name is [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate.

Molecular Properties

Compound Name[6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate
PubChem CID121401221
Molecular FormulaC26H28N6O4S3
Molecular Weight584.75 g/mol
Exact Mass584.13
IUPAC Name[6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate
SMILESCCC(CN=[N+]=[N-])Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(OS(C)(=O)=O)n3)c1S2
InChIInChI=1S/C26H28N6O4S3/c1-3-17(16-28-31-27)29-18-7-8-22-24(13-18)37-23-6-4-5-20(26(23)38-22)21-14-19(32-9-11-35-12-10-32)15-25(30-21)36-39(2,33)34/h4-8,13-15,17,29H,3,9-12,16H2,1-2H3
InChIKeyIHNLLBODWRARIN-UHFFFAOYSA-N
XLogP6.04
TPSA129.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.75
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

6-[7-(1-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 155132231
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylpentan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395173
6-[7-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394567
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121394224
4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394825
4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394592
4-[2-methoxy-6-(7-methoxy-9H-thioxanthen-4-yl)-4-pyridinyl]morpholine
CID 164614961
6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394133
4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile
CID 121394674
6-[7-[1-(4-methylpyrimidin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121395227
6-[7-[1-(5-methylpyrazin-2-yl)ethylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393848
6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121468101

Frequently Asked Questions

What is the IUPAC name of [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate?
The IUPAC name of [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate (CID 121401221) is [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate.
What is the SMILES notation for [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate?
The canonical SMILES for [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate is CCC(CN=[N+]=[N-])Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(OS(C)(=O)=O)n3)c1S2.
What is the InChIKey of [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate?
The InChIKey is IHNLLBODWRARIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O4S3/c1-3-17(16-28-31-27)29-18-7-8-22-24(13-18)37-23-6-4-5-20(26(23)38-22)21-14-19(32-9-11-35-12-10-32)15-25(30-21)36-39(2,33)34/h4-8,13-15,17,29H,3,9-12,16H2,1-2H3.
What are the key properties of [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate?
[6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate has a molecular weight of 584.75 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[7-(1-azidobutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-2-pyridinyl] methanesulfonate is sourced from PubChem (CID 121401221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).