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

C26H32FN5O2S — CID 58603506

IUPAC4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(S(C)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O2S/c1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-24(33)25(13-19)35(3)34/h4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31)/t17-,18-,35?/m0/s1
InChIKeyVYASFVGJBOXGAL-AOTNDWACSA-N
MW497.64 g/mol
LogP3.56
Rot. Bonds8

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

4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol (PubChem CID 58603506) has the molecular formula C26H32FN5O2S and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol.

Molecular Properties

Compound Name4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol
PubChem CID58603506
Molecular FormulaC26H32FN5O2S
Molecular Weight497.64 g/mol
Exact Mass497.23
IUPAC Name4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(S(C)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O2S/c1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-24(33)25(13-19)35(3)34/h4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31)/t17-,18-,35?/m0/s1
InChIKeyVYASFVGJBOXGAL-AOTNDWACSA-N
XLogP3.56
TPSA90.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol?
The IUPAC name of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol (CID 58603506) is 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol.
What is the SMILES notation for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol?
The canonical SMILES for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(S(C)=O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol?
The InChIKey is VYASFVGJBOXGAL-AOTNDWACSA-N. The full InChI is InChI=1S/C26H32FN5O2S/c1-17-15-32(18(2)14-30-17)16-20-4-6-22(27)21(12-20)23-9-11-29-26(31-23)28-10-8-19-5-7-24(33)25(13-19)35(3)34/h4-7,9,11-13,17-18,30,33H,8,10,14-16H2,1-3H3,(H,28,29,31)/t17-,18-,35?/m0/s1.
What are the key properties of 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol?
4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol has a molecular weight of 497.64 g/mol, XLogP of 3.56, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methylsulfinylphenol is sourced from PubChem (CID 58603506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).