4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

C23H17FN6O2S2 — CID 21011363

IUPAC4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C23H17FN6O2S2/c1-14-19(15-3-5-16(24)6-4-15)20-21(27-13-28-22(20)33-14)29-17-7-9-18(10-8-17)34(31,32)30-23-25-11-2-12-26-23/h2-13H,1H3,(H,25,26,30)(H,27,28,29)
InChIKeyOMRJPMBLHPEWSR-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.14
Rot. Bonds6

About 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide

4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 21011363) has the molecular formula C23H17FN6O2S2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID21011363
Molecular FormulaC23H17FN6O2S2
Molecular Weight492.56 g/mol
Exact Mass492.08
IUPAC Name4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
SMILESCc1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1-c1ccc(F)cc1
InChIInChI=1S/C23H17FN6O2S2/c1-14-19(15-3-5-16(24)6-4-15)20-21(27-13-28-22(20)33-14)29-17-7-9-18(10-8-17)34(31,32)30-23-25-11-2-12-26-23/h2-13H,1H3,(H,25,26,30)(H,27,28,29)
InChIKeyOMRJPMBLHPEWSR-UHFFFAOYSA-N
XLogP5.14
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-tert-butylphenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21011069
4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 21012308
N-(3,4-diethoxyphenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28505195
propan-2-yl 5-methyl-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]thieno[2,3-d]pyrimidine-6-carboxylate
CID 21011370
N-(2,6-dichlorophenyl)-5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 28695559
4-N,4-N-dimethyl-1-N-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 21012140
4-[(4-fluorophenyl)sulfonylamino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 1164234
4-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
CID 669150
1-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]anthracene-9,10-dione
CID 28695419
4-N-[5-(4-ethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]benzene-1,4-diamine
CID 28852465
5-(4-chlorophenyl)-N-(3-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010083
2-[4-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetic acid
CID 21009471

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide (CID 21011363) is 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is Cc1sc2ncnc(Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2c1-c1ccc(F)cc1.
What is the InChIKey of 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is OMRJPMBLHPEWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN6O2S2/c1-14-19(15-3-5-16(24)6-4-15)20-21(27-13-28-22(20)33-14)29-17-7-9-18(10-8-17)34(31,32)30-23-25-11-2-12-26-23/h2-13H,1H3,(H,25,26,30)(H,27,28,29).
What are the key properties of 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide?
4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 492.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 21011363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).