2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile

C28H23N5O3S — CID 154407619

IUPAC2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(CNc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)c1
InChIInChI=1S/C28H23N5O3S/c29-16-18-6-7-30-20(12-18)17-31-19-4-5-24-26(13-19)37-25-3-1-2-22(28(25)36-24)23-14-21(15-27(34)32-23)33-8-10-35-11-9-33/h1-7,12-15,31H,8-11,17H2,(H,32,34)
InChIKeyQIHIFOKLGZOWLO-UHFFFAOYSA-N
MW509.59 g/mol
LogP5.01
Rot. Bonds5

About 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile

2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile (PubChem CID 154407619) has the molecular formula C28H23N5O3S and a molecular weight of 509.59 g/mol. Its IUPAC name is 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile
PubChem CID154407619
Molecular FormulaC28H23N5O3S
Molecular Weight509.59 g/mol
Exact Mass509.15
IUPAC Name2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(CNc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)c1
InChIInChI=1S/C28H23N5O3S/c29-16-18-6-7-30-20(12-18)17-31-19-4-5-24-26(13-19)37-25-3-1-2-22(28(25)36-24)23-14-21(15-27(34)32-23)33-8-10-35-11-9-33/h1-7,12-15,31H,8-11,17H2,(H,32,34)
InChIKeyQIHIFOKLGZOWLO-UHFFFAOYSA-N
XLogP5.01
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile with MolForge

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Related Compounds

6-[8-[(3-methoxy-2-pyridinyl)methylamino]phenoxathiin-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 154407618
5-[[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]methyl]pyridine-3-carbonitrile
CID 121394791
4-morpholin-4-yl-6-[7-(pyridazin-3-ylmethylamino)-9H-xanthen-4-yl]-1H-pyridin-2-one
CID 121394561
4-morpholin-4-yl-6-[8-[[4-(2-phenylethyl)piperazin-2-yl]amino]phenoxathiin-4-yl]-1H-pyridin-2-one
CID 121394066
4-morpholin-4-yl-6-[7-(pyridin-4-ylmethylamino)-9H-xanthen-4-yl]-1H-pyridin-2-one
CID 121394374
6-[7-[(6-methylpyrazin-2-yl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121395163
6-[7-[(5-methyl-2-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394784
4-morpholin-4-yl-6-[7-(pyrazin-2-ylmethylamino)-9H-thioxanthen-4-yl]-1H-pyridin-2-one
CID 121393787
6-[7-[(6-chloro-3-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121468024
6-[7-[(6-methoxy-2-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394781
6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393969
4-[1-[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)thianthren-2-yl]amino]ethyl]pyrimidine-2-carbonitrile
CID 121394674

Frequently Asked Questions

What is the IUPAC name of 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile (CID 154407619) is 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile is N#Cc1ccnc(CNc2ccc3c(c2)Sc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)c1.
What is the InChIKey of 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile?
The InChIKey is QIHIFOKLGZOWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3S/c29-16-18-6-7-30-20(12-18)17-31-19-4-5-24-26(13-19)37-25-3-1-2-22(28(25)36-24)23-14-21(15-27(34)32-23)33-8-10-35-11-9-33/h1-7,12-15,31H,8-11,17H2,(H,32,34).
What are the key properties of 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile?
2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile has a molecular weight of 509.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)phenoxathiin-2-yl]amino]methyl]pyridine-4-carbonitrile is sourced from PubChem (CID 154407619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).