N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C21H19FN6O2S2 — CID 58236431

IUPACN-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1nc(-c2ccc(Nc3ncc(F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2)cs1
InChIInChI=1S/C21H19FN6O2S2/c1-13-24-19(12-31-13)14-7-9-15(10-8-14)25-21-23-11-16(22)20(27-21)26-17-5-3-4-6-18(17)28-32(2,29)30/h3-12,28H,1-2H3,(H2,23,25,26,27)
InChIKeyYHQIXHFQGKCUBZ-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.91
Rot. Bonds7

About N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 58236431) has the molecular formula C21H19FN6O2S2 and a molecular weight of 470.56 g/mol. Its IUPAC name is N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID58236431
Molecular FormulaC21H19FN6O2S2
Molecular Weight470.56 g/mol
Exact Mass470.10
IUPAC NameN-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCc1nc(-c2ccc(Nc3ncc(F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2)cs1
InChIInChI=1S/C21H19FN6O2S2/c1-13-24-19(12-31-13)14-7-9-15(10-8-14)25-21-23-11-16(22)20(27-21)26-17-5-3-4-6-18(17)28-32(2,29)30/h3-12,28H,1-2H3,(H2,23,25,26,27)
InChIKeyYHQIXHFQGKCUBZ-UHFFFAOYSA-N
XLogP4.91
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-[2-[[2-(4-cyano-2-fluoroanilino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 46947003
N-[4-[4-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]benzoyl]phenyl]hex-5-ynamide
CID 90667458
N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
CID 66884870
N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
CID 89149888
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
N-[2-[[2-[(3-methyl-2H-indazol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 175544747
N-[2-[[5-fluoro-2-[2-methoxy-5-(3-methylbutanoyl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 159610595

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 58236431) is N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is Cc1nc(-c2ccc(Nc3ncc(F)c(Nc4ccccc4NS(C)(=O)=O)n3)cc2)cs1.
What is the InChIKey of N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is YHQIXHFQGKCUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O2S2/c1-13-24-19(12-31-13)14-7-9-15(10-8-14)25-21-23-11-16(22)20(27-21)26-17-5-3-4-6-18(17)28-32(2,29)30/h3-12,28H,1-2H3,(H2,23,25,26,27).
What are the key properties of N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 470.56 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 58236431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).