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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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).