2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide

C19H19N7O2S — CID 122314887

IUPAC2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccccc3C#N)ncn2)c1
InChIInChI=1S/C19H19N7O2S/c1-14-6-7-21-18(10-14)26-19-11-17(23-13-24-19)22-8-9-25-29(27,28)16-5-3-2-4-15(16)12-20/h2-7,10-11,13,25H,8-9H2,1H3,(H2,21,22,23,24,26)
InChIKeyMLCUIHQWKWFLEE-UHFFFAOYSA-N
MW409.48 g/mol
LogP2.19
Rot. Bonds8

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

2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (PubChem CID 122314887) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
PubChem CID122314887
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccccc3C#N)ncn2)c1
InChIInChI=1S/C19H19N7O2S/c1-14-6-7-21-18(10-14)26-19-11-17(23-13-24-19)22-8-9-25-29(27,28)16-5-3-2-4-15(16)12-20/h2-7,10-11,13,25H,8-9H2,1H3,(H2,21,22,23,24,26)
InChIKeyMLCUIHQWKWFLEE-UHFFFAOYSA-N
XLogP2.19
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

1-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314859
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314842
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 122314630
4-ethoxy-3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314847
2-cyano-N-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122291287
3-chloro-2-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 122288723
2,5-difluoro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122315666
4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122314879
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122315452
3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064547
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 121064562

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide (CID 122314887) is 2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is Cc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccccc3C#N)ncn2)c1.
What is the InChIKey of 2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
The InChIKey is MLCUIHQWKWFLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-14-6-7-21-18(10-14)26-19-11-17(23-13-24-19)22-8-9-25-29(27,28)16-5-3-2-4-15(16)12-20/h2-7,10-11,13,25H,8-9H2,1H3,(H2,21,22,23,24,26).
What are the key properties of 2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide?
2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide has a molecular weight of 409.48 g/mol, XLogP of 2.19, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 122314887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).