4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine

C27H27FN6O3S — CID 59274801

IUPAC4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCCC(Oc5cccnc5)C4)cc3)n2)ccc1F
InChIInChI=1S/C27H27FN6O3S/c1-19-16-21(8-11-25(19)28)31-26-12-14-30-27(33-26)32-20-6-9-24(10-7-20)38(35,36)34-15-3-5-23(18-34)37-22-4-2-13-29-17-22/h2,4,6-14,16-17,23H,3,5,15,18H2,1H3,(H2,30,31,32,33)
InChIKeyRTUJCLVHVGPQSX-UHFFFAOYSA-N
MW534.62 g/mol
LogP5.04
Rot. Bonds8

About 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine

4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 59274801) has the molecular formula C27H27FN6O3S and a molecular weight of 534.62 g/mol. Its IUPAC name is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
PubChem CID59274801
Molecular FormulaC27H27FN6O3S
Molecular Weight534.62 g/mol
Exact Mass534.18
IUPAC Name4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCCC(Oc5cccnc5)C4)cc3)n2)ccc1F
InChIInChI=1S/C27H27FN6O3S/c1-19-16-21(8-11-25(19)28)31-26-12-14-30-27(33-26)32-20-6-9-24(10-7-20)38(35,36)34-15-3-5-23(18-34)37-22-4-2-13-29-17-22/h2,4,6-14,16-17,23H,3,5,15,18H2,1H3,(H2,30,31,32,33)
InChIKeyRTUJCLVHVGPQSX-UHFFFAOYSA-N
XLogP5.04
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.62
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-{[4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxypyridin-2-yl]amino}benzenesulfonamide
CID 25192275
4-({4-[(2,6-Dimethylpyridin-3-yl)oxy]pyridin-2-yl}amino)benzenesulfonamide
CID 25192277
N-pyrimidin-4-yl-4-[2-(1,2,3,6-tetrahydropyridin-4-yl)-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 89761742
N-[5-[2-(4-ethyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 60142844
2,4-difluoro-N-[2-methoxy-5-[2-(4-methyl-6-morpholin-4-ylpyrimidin-5-yl)ethynyl]-3-pyridinyl]benzenesulfonamide
CID 60142973
1-(3-Benzyloxy-2-pyridyl)-3-[4-(methylsulfamoyl)phenyl]urea
CID 11567780
1-(3-Benzyloxy-2-pyridyl)-3-(4-sulfamoylphenyl)urea
CID 11632684
4-[(8-Piperidin-4-yloxyquinazolin-2-yl)amino]benzenesulfonamide;hydrochloride
CID 91800680
5-Methyl-pyridine-2-sulfonic acid {5-(2-methoxy-phenoxy)-2-pyridin-4-yl-6-[2-(toluene-4-sulfonylamino)-ethoxy]-pyrimidin-4-yl}-amide
CID 18184249
US9670214, Table 16.15
CID 58560892
US9669034, 67 (rac)-4-[4-Fluoro-2-(pyridin-2-ylmethoxy)phenyl]-N-{3-[(S-methylsulfonimidoyl)methyl]phenyl}-1,3,5-triazin-2-amine
CID 71618465
4-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-(trifluoromethyl)phenyl]-N-pyrimidin-4-yl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 71711554

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine (CID 59274801) is 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine is Cc1cc(Nc2ccnc(Nc3ccc(S(=O)(=O)N4CCCC(Oc5cccnc5)C4)cc3)n2)ccc1F.
What is the InChIKey of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
The InChIKey is RTUJCLVHVGPQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3S/c1-19-16-21(8-11-25(19)28)31-26-12-14-30-27(33-26)32-20-6-9-24(10-7-20)38(35,36)34-15-3-5-23(18-34)37-22-4-2-13-29-17-22/h2,4,6-14,16-17,23H,3,5,15,18H2,1H3,(H2,30,31,32,33).
What are the key properties of 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 534.62 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluoro-3-methylphenyl)-2-N-[4-(3-pyridin-3-yloxypiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 59274801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).