4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one

C27H25N5O2S2 — CID 121394825

IUPAC4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
SMILESCC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1ncccn1
InChIInChI=1S/C27H25N5O2S2/c1-17(27-28-8-3-9-29-27)30-18-6-7-22-24(14-18)35-23-5-2-4-20(26(23)36-22)21-15-19(16-25(33)31-21)32-10-12-34-13-11-32/h2-9,14-17,30H,10-13H2,1H3,(H,31,33)
InChIKeyHCNKKFWIUKFONV-UHFFFAOYSA-N
MW515.66 g/mol
LogP5.46
Rot. Bonds5

About 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one

4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one (PubChem CID 121394825) has the molecular formula C27H25N5O2S2 and a molecular weight of 515.66 g/mol. Its IUPAC name is 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
PubChem CID121394825
Molecular FormulaC27H25N5O2S2
Molecular Weight515.66 g/mol
Exact Mass515.14
IUPAC Name4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one
SMILESCC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1ncccn1
InChIInChI=1S/C27H25N5O2S2/c1-17(27-28-8-3-9-29-27)30-18-6-7-22-24(14-18)35-23-5-2-4-20(26(23)36-22)21-15-19(16-25(33)31-21)32-10-12-34-13-11-32/h2-9,14-17,30H,10-13H2,1H3,(H,31,33)
InChIKeyHCNKKFWIUKFONV-UHFFFAOYSA-N
XLogP5.46
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.66
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
4-morpholin-4-yl-6-[7-[[(3S)-3-morpholin-4-ylbutan-2-yl]amino]thianthren-1-yl]-1H-pyridin-2-one
CID 121394224
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-(1,3-dichloropropan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394567
4-morpholin-4-yl-6-[7-(4-morpholin-4-ylbutan-2-ylamino)thianthren-1-yl]-1H-pyridin-2-one
CID 121394592
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-hydroxybutan-2-ylamino)thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 155132231
6-[7-[[2-methoxy-1-(5-methylpyrimidin-2-yl)ethyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394133
6-[7-[4-(4-methylpiperazin-1-yl)butan-2-ylamino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121468101
4-morpholin-4-yl-6-[7-[1-(4-phenylpiperazin-1-yl)propan-2-ylamino]thianthren-1-yl]-1H-pyridin-2-one
CID 121395357
6-[7-[[1-(5-methyl-2-pyridinyl)-3-morpholin-4-ylpropyl]amino]thianthren-1-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121467828

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one?
The IUPAC name of 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one (CID 121394825) is 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one.
What is the SMILES notation for 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one?
The canonical SMILES for 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one is CC(Nc1ccc2c(c1)Sc1cccc(-c3cc(N4CCOCC4)cc(=O)[nH]3)c1S2)c1ncccn1.
What is the InChIKey of 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one?
The InChIKey is HCNKKFWIUKFONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S2/c1-17(27-28-8-3-9-29-27)30-18-6-7-22-24(14-18)35-23-5-2-4-20(26(23)36-22)21-15-19(16-25(33)31-21)32-10-12-34-13-11-32/h2-9,14-17,30H,10-13H2,1H3,(H,31,33).
What are the key properties of 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one?
4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one has a molecular weight of 515.66 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-6-[7-(1-pyrimidin-2-ylethylamino)thianthren-1-yl]-1H-pyridin-2-one is sourced from PubChem (CID 121394825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).