N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide

C24H20N6O3S — CID 90255142

IUPACN-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(SNC(=O)NC(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C24H20N6O3S/c1-25-23-27-15-13-20(28-23)19-8-5-14-26-22(19)33-17-9-11-18(12-10-17)34-30-24(32)29-21(31)16-6-3-2-4-7-16/h2-15H,1H3,(H,25,27,28)(H2,29,30,31,32)
InChIKeyLKZMKIURZJVGLT-UHFFFAOYSA-N
MW472.53 g/mol
LogP4.52
Rot. Bonds7

About N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide

N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide (PubChem CID 90255142) has the molecular formula C24H20N6O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide.

Molecular Properties

Compound NameN-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide
PubChem CID90255142
Molecular FormulaC24H20N6O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC NameN-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide
SMILESCNc1nccc(-c2cccnc2Oc2ccc(SNC(=O)NC(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C24H20N6O3S/c1-25-23-27-15-13-20(28-23)19-8-5-14-26-22(19)33-17-9-11-18(12-10-17)34-30-24(32)29-21(31)16-6-3-2-4-7-16/h2-15H,1H3,(H,25,27,28)(H2,29,30,31,32)
InChIKeyLKZMKIURZJVGLT-UHFFFAOYSA-N
XLogP4.52
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-[4-(trifluoromethylsulfanyl)phenyl]urea
CID 69377251
1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58587813
3-bromo-N-[2-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
CID 58588099
N-methyl-4-[2-[4-[(5-methyl-4-phenyl-1H-imidazol-2-yl)amino]phenoxy]-3-pyridinyl]pyrimidin-2-amine
CID 58966971
3,5-dichloro-N-[3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]benzamide
CID 58588283
N-[3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-propan-2-ylbenzamide
CID 58588466
3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58587740
N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-1-phenyl-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-amine
CID 66731455
4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-[(1S)-1-phenylethyl]benzamide
CID 58587735
N-(2-methoxyphenyl)-4-methyl-3-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]benzamide
CID 58588511
2-fluoro-5-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]-N-(4-propan-2-ylphenyl)benzamide
CID 58588382
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-(4-phenoxyphenyl)urea
CID 58397003

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide?
The IUPAC name of N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide (CID 90255142) is N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide.
What is the SMILES notation for N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide?
The canonical SMILES for N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide is CNc1nccc(-c2cccnc2Oc2ccc(SNC(=O)NC(=O)c3ccccc3)cc2)n1.
What is the InChIKey of N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide?
The InChIKey is LKZMKIURZJVGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3S/c1-25-23-27-15-13-20(28-23)19-8-5-14-26-22(19)33-17-9-11-18(12-10-17)34-30-24(32)29-21(31)16-6-3-2-4-7-16/h2-15H,1H3,(H,25,27,28)(H2,29,30,31,32).
What are the key properties of N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide?
N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide has a molecular weight of 472.53 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide is sourced from PubChem (CID 90255142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).