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

C25H31FN6O4S — CID 58603467

IUPAC[4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl] sulfamate
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(OS(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C25H31FN6O4S/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)28-9-7-18-4-6-24(23(33)12-18)36-37(27,34)35/h3-6,8,10-12,16-17,30,33H,7,9,13-15H2,1-2H3,(H2,27,34,35)(H,28,29,31)/t16-,17-/m0/s1
InChIKeyXPXMEQPSJCEDBN-IRXDYDNUSA-N
MW530.63 g/mol
LogP2.41
Rot. Bonds9

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

[4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl] sulfamate (PubChem CID 58603467) has the molecular formula C25H31FN6O4S and a molecular weight of 530.63 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-hydroxyphenyl] sulfamate.

Molecular Properties

Compound Name[4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl] sulfamate
PubChem CID58603467
Molecular FormulaC25H31FN6O4S
Molecular Weight530.63 g/mol
Exact Mass530.21
IUPAC Name[4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl] sulfamate
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(OS(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C25H31FN6O4S/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)28-9-7-18-4-6-24(23(33)12-18)36-37(27,34)35/h3-6,8,10-12,16-17,30,33H,7,9,13-15H2,1-2H3,(H2,27,34,35)(H,28,29,31)/t16-,17-/m0/s1
InChIKeyXPXMEQPSJCEDBN-IRXDYDNUSA-N
XLogP2.41
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

4-[2-[[4-[2-fluoro-5-[(2-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 70992431
3-[2-[[4-[2-fluoro-5-[(3-methyl-3,5-dihydro-2H-pyrazin-4-yl)methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 143078408
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxybenzenesulfonamide;[4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;[5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol
CID 159847705
2-methoxy-5-[2-[[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603376
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine;N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-amine;5-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol;3-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate
CID 157229130
N-[2-(3,5-difluorophenyl)ethyl]-4-[2-methyl-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
CID 58603666
3-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[[(3R)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[2-[[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;3-[2-[[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 159532037
3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-[(Z)-4-[[3-[2-[2-(4-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl-piperidin-4-ylamino]-2-methylbut-1-enyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 143078412
(2S,5R)-1-[(3,4-difluorophenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 162420385
4-[2-[[4-[3-[[2-(aminomethyl)piperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol;4-[3-[4-[3-[[cyclopropyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3R)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 160592225
1-[(3-fluoro-4-methylphenyl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 120906434
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 162260226

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-hydroxyphenyl] sulfamate?
The IUPAC name of [4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl] sulfamate (CID 58603467) is [4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl] sulfamate.
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-hydroxyphenyl] sulfamate?
The canonical SMILES for [4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl] sulfamate is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(NCCc4ccc(OS(N)(=O)=O)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-hydroxyphenyl] sulfamate?
The InChIKey is XPXMEQPSJCEDBN-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H31FN6O4S/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)28-9-7-18-4-6-24(23(33)12-18)36-37(27,34)35/h3-6,8,10-12,16-17,30,33H,7,9,13-15H2,1-2H3,(H2,27,34,35)(H,28,29,31)/t16-,17-/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-hydroxyphenyl] sulfamate?
[4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]-2-hydroxyphenyl] sulfamate has a molecular weight of 530.63 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 9 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-hydroxyphenyl] sulfamate is sourced from PubChem (CID 58603467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).