2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide

C21H22F2N6OS — CID 122315569

IUPAC2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1ccnc(Nc2cc(NCCNC(=O)c3ccccc3SC(F)F)nc(C)n2)c1
InChIInChI=1S/C21H22F2N6OS/c1-13-7-8-24-17(11-13)29-19-12-18(27-14(2)28-19)25-9-10-26-20(30)15-5-3-4-6-16(15)31-21(22)23/h3-8,11-12,21H,9-10H2,1-2H3,(H,26,30)(H2,24,25,27,28,29)
InChIKeyBEDFYZRJPPQCFZ-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.39
Rot. Bonds9

About 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide

2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 122315569) has the molecular formula C21H22F2N6OS and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID122315569
Molecular FormulaC21H22F2N6OS
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1ccnc(Nc2cc(NCCNC(=O)c3ccccc3SC(F)F)nc(C)n2)c1
InChIInChI=1S/C21H22F2N6OS/c1-13-7-8-24-17(11-13)29-19-12-18(27-14(2)28-19)25-9-10-26-20(30)15-5-3-4-6-16(15)31-21(22)23/h3-8,11-12,21H,9-10H2,1-2H3,(H,26,30)(H2,24,25,27,28,29)
InChIKeyBEDFYZRJPPQCFZ-UHFFFAOYSA-N
XLogP4.39
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide with MolForge

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Related Compounds

1-methyl-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-oxopyridine-3-carboxamide
CID 122315497
2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315358
2-methyl-N-[2-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314928
1-methyl-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]triazole-4-carboxamide
CID 122315557
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-phenoxyacetamide
CID 122315365
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
CID 122315488
4-methyl-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 122315391
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 122315627
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide
CID 122315740
4-butoxy-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315371
1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315423
2,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314561

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide (CID 122315569) is 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide is Cc1ccnc(Nc2cc(NCCNC(=O)c3ccccc3SC(F)F)nc(C)n2)c1.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is BEDFYZRJPPQCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6OS/c1-13-7-8-24-17(11-13)29-19-12-18(27-14(2)28-19)25-9-10-26-20(30)15-5-3-4-6-16(15)31-21(22)23/h3-8,11-12,21H,9-10H2,1-2H3,(H,26,30)(H2,24,25,27,28,29).
What are the key properties of 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 444.51 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 122315569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).