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

C25H31FN6O2S — CID 58603475

IUPAC5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(S(N)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C25H31FN6O2S/c1-16-14-32(17(2)13-30-16)15-19-3-5-21(26)20(11-19)22-8-10-29-25(31-22)28-9-7-18-4-6-23(33)24(12-18)35(27)34/h3-6,8,10-12,16-17,30,33H,7,9,13-15,27H2,1-2H3,(H,28,29,31)/t16-,17-,35?/m0/s1
InChIKeyNTLGDRKAPFEYMK-WKTTVIMFSA-N
MW498.63 g/mol
LogP2.81
Rot. Bonds8

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

5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide (PubChem CID 58603475) has the molecular formula C25H31FN6O2S and a molecular weight of 498.63 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-hydroxybenzenesulfinamide.

Molecular Properties

Compound Name5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide
PubChem CID58603475
Molecular FormulaC25H31FN6O2S
Molecular Weight498.63 g/mol
Exact Mass498.22
IUPAC Name5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(S(N)=O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C25H31FN6O2S/c1-16-14-32(17(2)13-30-16)15-19-3-5-21(26)20(11-19)22-8-10-29-25(31-22)28-9-7-18-4-6-23(33)24(12-18)35(27)34/h3-6,8,10-12,16-17,30,33H,7,9,13-15,27H2,1-2H3,(H,28,29,31)/t16-,17-,35?/m0/s1
InChIKeyNTLGDRKAPFEYMK-WKTTVIMFSA-N
XLogP2.81
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-Difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
CID 122186121
4-[[5-[(E)-2-(2-fluoro-5-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 16662595
3-[(E)-2-[2-[4-piperazin-1-ylsulfonyl-2-(trifluoromethyl)anilino]pyrimidin-5-yl]ethenyl]phenol
CID 16662844
4-[2-[[5-(4-Fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]ethyl]phenol
CID 23000377
2-fluoro-N-[4-(15-hydroxy-13,13-dioxo-13lambda6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)but-3-ynyl]-5-methylbenzenesulfonamide
CID 57538481
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199547
3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199551
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfinamide
CID 58199552
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199578
4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199585
5-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol
CID 58199587
2-Fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199623

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-hydroxybenzenesulfinamide?
The IUPAC name of 5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide (CID 58603475) is 5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide.
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-hydroxybenzenesulfinamide?
The canonical SMILES for 5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(S(N)=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-hydroxybenzenesulfinamide?
The InChIKey is NTLGDRKAPFEYMK-WKTTVIMFSA-N. The full InChI is InChI=1S/C25H31FN6O2S/c1-16-14-32(17(2)13-30-16)15-19-3-5-21(26)20(11-19)22-8-10-29-25(31-22)28-9-7-18-4-6-23(33)24(12-18)35(27)34/h3-6,8,10-12,16-17,30,33H,7,9,13-15,27H2,1-2H3,(H,28,29,31)/t16-,17-,35?/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-hydroxybenzenesulfinamide?
5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxybenzenesulfinamide has a molecular weight of 498.63 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-hydroxybenzenesulfinamide is sourced from PubChem (CID 58603475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).