N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide

C25H31FN6O3S — CID 58236307

IUPACN-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide
SMILESCc1cccc(Nc2nc(Nc3cccc(OCCN4CCCCC4)c3)ncc2F)c1NS(C)(=O)=O
InChIInChI=1S/C25H31FN6O3S/c1-18-8-6-11-22(23(18)31-36(2,33)34)29-24-21(26)17-27-25(30-24)28-19-9-7-10-20(16-19)35-15-14-32-12-4-3-5-13-32/h6-11,16-17,31H,3-5,12-15H2,1-2H3,(H2,27,28,29,30)
InChIKeyFSISGJMBIFAVGB-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.65
Rot. Bonds10

About N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide

N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide (PubChem CID 58236307) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide
PubChem CID58236307
Molecular FormulaC25H31FN6O3S
Molecular Weight514.63 g/mol
Exact Mass514.22
IUPAC NameN-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide
SMILESCc1cccc(Nc2nc(Nc3cccc(OCCN4CCCCC4)c3)ncc2F)c1NS(C)(=O)=O
InChIInChI=1S/C25H31FN6O3S/c1-18-8-6-11-22(23(18)31-36(2,33)34)29-24-21(26)17-27-25(30-24)28-19-9-7-10-20(16-19)35-15-14-32-12-4-3-5-13-32/h6-11,16-17,31H,3-5,12-15H2,1-2H3,(H2,27,28,29,30)
InChIKeyFSISGJMBIFAVGB-UHFFFAOYSA-N
XLogP4.65
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[[5-fluoro-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236357
5-chloro-4-N-[2-(methylsulfanylamino)phenyl]-2-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 143861932
N-[2-[[5-fluoro-2-(4-methyl-3-nitrosoanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 88956661
5-methyl-4-N-naphthalen-1-yl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
CID 16722731
7-pentan-3-yl-N-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 58015965
[2-[[2-[3-methoxy-5-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methyl-N-methylsulfonylanilino] formate
CID 87190317
2-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 67517410
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-[2-[[5-chloro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236344
4-(2,4-dichloro-5-methoxyanilino)-2-[3-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carbonitrile
CID 16722625
N-[2-[[5-fluoro-2-[2-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 22060597
2-chloro-6-methyl-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-5-yl]benzenesulfonamide
CID 58748683

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide?
The IUPAC name of N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide (CID 58236307) is N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide is Cc1cccc(Nc2nc(Nc3cccc(OCCN4CCCCC4)c3)ncc2F)c1NS(C)(=O)=O.
What is the InChIKey of N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide?
The InChIKey is FSISGJMBIFAVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-18-8-6-11-22(23(18)31-36(2,33)34)29-24-21(26)17-27-25(30-24)28-19-9-7-10-20(16-19)35-15-14-32-12-4-3-5-13-32/h6-11,16-17,31H,3-5,12-15H2,1-2H3,(H2,27,28,29,30).
What are the key properties of N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide?
N-[2-[[5-fluoro-2-[3-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide has a molecular weight of 514.63 g/mol, XLogP of 4.65, 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-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]-6-methylphenyl]methanesulfonamide is sourced from PubChem (CID 58236307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).