2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

C18H18F2N6O3S — CID 122290885

IUPAC2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2ccccc2S(=O)(=O)C(F)F)ncn1
InChIInChI=1S/C18H18F2N6O3S/c1-12-21-8-9-26(12)16-10-15(24-11-25-16)22-6-7-23-17(27)13-4-2-3-5-14(13)30(28,29)18(19)20/h2-5,8-11,18H,6-7H2,1H3,(H,23,27)(H,22,24,25)
InChIKeySJZCJOOFCWTDJW-UHFFFAOYSA-N
MW436.44 g/mol
LogP1.81
Rot. Bonds8

About 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide

2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 122290885) has the molecular formula C18H18F2N6O3S and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID122290885
Molecular FormulaC18H18F2N6O3S
Molecular Weight436.44 g/mol
Exact Mass436.11
IUPAC Name2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1nccn1-c1cc(NCCNC(=O)c2ccccc2S(=O)(=O)C(F)F)ncn1
InChIInChI=1S/C18H18F2N6O3S/c1-12-21-8-9-26(12)16-10-15(24-11-25-16)22-6-7-23-17(27)13-4-2-3-5-14(13)30(28,29)18(19)20/h2-5,8-11,18H,6-7H2,1H3,(H,23,27)(H,22,24,25)
InChIKeySJZCJOOFCWTDJW-UHFFFAOYSA-N
XLogP1.81
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-fluoro-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919507
4-tert-butyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56919538
2-(2-fluorophenoxy)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122290837
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(3-methylphenyl)acetamide
CID 122290839
5-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122290860
4-bromo-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 122290901
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 121073997
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-1-sulfonamide
CID 122290996
2-bromo-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 121074535
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,5-dinitrobenzamide
CID 121073719
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(1-methylindol-3-yl)acetamide
CID 122290922
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]cyclobutanecarboxamide
CID 122290861

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide (CID 122290885) is 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is Cc1nccn1-c1cc(NCCNC(=O)c2ccccc2S(=O)(=O)C(F)F)ncn1.
What is the InChIKey of 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is SJZCJOOFCWTDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N6O3S/c1-12-21-8-9-26(12)16-10-15(24-11-25-16)22-6-7-23-17(27)13-4-2-3-5-14(13)30(28,29)18(19)20/h2-5,8-11,18H,6-7H2,1H3,(H,23,27)(H,22,24,25).
What are the key properties of 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide?
2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 436.44 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfonyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 122290885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).