[5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide

C26H33FN6O3S — CID 155117224

IUPAC[5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(CS(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H33FN6O3S/c1-17-14-33(18(2)13-31-17)15-20-3-5-23(27)22(12-20)24-8-10-30-26(32-24)29-9-7-19-4-6-25(34)21(11-19)16-37(28,35)36/h3-6,8,10-12,17-18,31,34H,7,9,13-16H2,1-2H3,(H2,28,35,36)(H,29,30,32)/t17-,18-/m0/s1
InChIKeyXFTMAKFPLVVUSG-ROUUACIJSA-N
MW528.65 g/mol
LogP2.61
Rot. Bonds9

About [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide

[5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 155117224) has the molecular formula C26H33FN6O3S and a molecular weight of 528.65 g/mol. Its IUPAC name is [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound Name[5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID155117224
Molecular FormulaC26H33FN6O3S
Molecular Weight528.65 g/mol
Exact Mass528.23
IUPAC Name[5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(CS(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H33FN6O3S/c1-17-14-33(18(2)13-31-17)15-20-3-5-23(27)22(12-20)24-8-10-30-26(32-24)29-9-7-19-4-6-25(34)21(11-19)16-37(28,35)36/h3-6,8,10-12,17-18,31,34H,7,9,13-16H2,1-2H3,(H2,28,35,36)(H,29,30,32)/t17-,18-/m0/s1
InChIKeyXFTMAKFPLVVUSG-ROUUACIJSA-N
XLogP2.61
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide (CID 155117224) is [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(CS(N)(=O)=O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is XFTMAKFPLVVUSG-ROUUACIJSA-N. The full InChI is InChI=1S/C26H33FN6O3S/c1-17-14-33(18(2)13-31-17)15-20-3-5-23(27)22(12-20)24-8-10-30-26(32-24)29-9-7-19-4-6-25(34)21(11-19)16-37(28,35)36/h3-6,8,10-12,17-18,31,34H,7,9,13-16H2,1-2H3,(H2,28,35,36)(H,29,30,32)/t17-,18-/m0/s1.
What are the key properties of [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide?
[5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 528.65 g/mol, XLogP of 2.61, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 155117224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).