4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide

C19H19FN10O2S — CID 122314879

IUPAC4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccc(F)c(-c4nn[nH]n4)c3)ncn2)c1
InChIInChI=1S/C19H19FN10O2S/c1-12-4-5-21-17(8-12)26-18-10-16(23-11-24-18)22-6-7-25-33(31,32)13-2-3-15(20)14(9-13)19-27-29-30-28-19/h2-5,8-11,25H,6-7H2,1H3,(H,27,28,29,30)(H2,21,22,23,24,26)
InChIKeyARNYMGDEXYZIBN-UHFFFAOYSA-N
MW470.49 g/mol
LogP1.63
Rot. Bonds9

About 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide

4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide (PubChem CID 122314879) has the molecular formula C19H19FN10O2S and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
PubChem CID122314879
Molecular FormulaC19H19FN10O2S
Molecular Weight470.49 g/mol
Exact Mass470.14
IUPAC Name4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
SMILESCc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccc(F)c(-c4nn[nH]n4)c3)ncn2)c1
InChIInChI=1S/C19H19FN10O2S/c1-12-4-5-21-17(8-12)26-18-10-16(23-11-24-18)22-6-7-25-33(31,32)13-2-3-15(20)14(9-13)19-27-29-30-28-19/h2-5,8-11,25H,6-7H2,1H3,(H,27,28,29,30)(H2,21,22,23,24,26)
InChIKeyARNYMGDEXYZIBN-UHFFFAOYSA-N
XLogP1.63
TPSA163.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-fluoro-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122293530
6-[4-[4-fluoro-3-(2H-tetrazol-5-yl)phenyl]sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
CID 122349687
3,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064606
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
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-nitrobenzenesulfonamide
CID 122314913
4-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064548
1-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314859
1-(4-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122314842
2-cyano-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314887
3-methyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzenesulfonamide
CID 121064547
4-fluoro-N-[4-[[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]phenyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide
CID 122317339

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide (CID 122314879) is 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide is Cc1ccnc(Nc2cc(NCCNS(=O)(=O)c3ccc(F)c(-c4nn[nH]n4)c3)ncn2)c1.
What is the InChIKey of 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide?
The InChIKey is ARNYMGDEXYZIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN10O2S/c1-12-4-5-21-17(8-12)26-18-10-16(23-11-24-18)22-6-7-25-33(31,32)13-2-3-15(20)14(9-13)19-27-29-30-28-19/h2-5,8-11,25H,6-7H2,1H3,(H,27,28,29,30)(H2,21,22,23,24,26).
What are the key properties of 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide?
4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide has a molecular weight of 470.49 g/mol, XLogP of 1.63, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-(2H-tetrazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 122314879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).