N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

C23H27FN6O3S — CID 58236357

IUPACN-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCCN3CCCC3)c2)ncc1F
InChIInChI=1S/C23H27FN6O3S/c1-34(31,32)29-21-10-3-2-9-20(21)27-22-19(24)16-25-23(28-22)26-17-7-6-8-18(15-17)33-14-13-30-11-4-5-12-30/h2-3,6-10,15-16,29H,4-5,11-14H2,1H3,(H2,25,26,27,28)
InChIKeyZJPFNIDPGSPROE-UHFFFAOYSA-N
MW486.57 g/mol
LogP3.95
Rot. Bonds10

About N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide

N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (PubChem CID 58236357) has the molecular formula C23H27FN6O3S and a molecular weight of 486.57 g/mol. Its IUPAC name is N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
PubChem CID58236357
Molecular FormulaC23H27FN6O3S
Molecular Weight486.57 g/mol
Exact Mass486.18
IUPAC NameN-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCCN3CCCC3)c2)ncc1F
InChIInChI=1S/C23H27FN6O3S/c1-34(31,32)29-21-10-3-2-9-20(21)27-22-19(24)16-25-23(28-22)26-17-7-6-8-18(15-17)33-14-13-30-11-4-5-12-30/h2-3,6-10,15-16,29H,4-5,11-14H2,1H3,(H2,25,26,27,28)
InChIKeyZJPFNIDPGSPROE-UHFFFAOYSA-N
XLogP3.95
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide
CID 58236307
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
N-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
N,N-diethyl-2-[3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetamide;2,2,2-trifluoroacetic acid
CID 66884870
5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 143861932
N-[2-[[2-(2H-benzotriazol-5-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236446
N-[2-[[5-fluoro-2-[5-(2-hydroxyethoxy)-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 67128846
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid
CID 66884644
2-[3-[[5-chloro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]phenoxy]acetic acid;hydrochloride
CID 66884643
N'-[N-ethenyl-3-[[5-fluoro-4-[2-(methanesulfonamido)anilino]pyrimidin-2-yl]amino]anilino]methanimidamide
CID 89149888
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide (CID 58236357) is N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1Nc1nc(Nc2cccc(OCCN3CCCC3)c2)ncc1F.
What is the InChIKey of N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
The InChIKey is ZJPFNIDPGSPROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3S/c1-34(31,32)29-21-10-3-2-9-20(21)27-22-19(24)16-25-23(28-22)26-17-7-6-8-18(15-17)33-14-13-30-11-4-5-12-30/h2-3,6-10,15-16,29H,4-5,11-14H2,1H3,(H2,25,26,27,28).
What are the key properties of N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide?
N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide has a molecular weight of 486.57 g/mol, XLogP of 3.95, 10 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-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide is sourced from PubChem (CID 58236357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).