[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate

C26H32FN5O4S — CID 58199879

IUPAC[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(OS(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O4S/c1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36-37(28,34)35/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35)/t17-,18-/m0/s1
InChIKeyXIFBUUBRMIIJBN-ROUUACIJSA-N
MW529.64 g/mol
LogP2.93
Rot. Bonds9

About [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate

[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate (PubChem CID 58199879) has the molecular formula C26H32FN5O4S and a molecular weight of 529.64 g/mol. Its IUPAC name is [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate.

Molecular Properties

Compound Name[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate
PubChem CID58199879
Molecular FormulaC26H32FN5O4S
Molecular Weight529.64 g/mol
Exact Mass529.22
IUPAC Name[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate
SMILESC[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(OS(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C26H32FN5O4S/c1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36-37(28,34)35/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35)/t17-,18-/m0/s1
InChIKeyXIFBUUBRMIIJBN-ROUUACIJSA-N
XLogP2.93
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
3-(2-methylpyrimidin-4-yl)-5-[2-[(2R)-piperidin-2-yl]ethyl]phenol
CID 95402818
4-[2-[[5-(4-Fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]ethyl]phenol
CID 23000377
3-[[[6-[5-(4-Fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol
CID 24863799
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
2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199577
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 [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate?
The IUPAC name of [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate (CID 58199879) is [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate.
What is the SMILES notation for [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate?
The canonical SMILES for [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate is C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(OS(N)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate?
The InChIKey is XIFBUUBRMIIJBN-ROUUACIJSA-N. The full InChI is InChI=1S/C26H32FN5O4S/c1-17-15-32(18(2)14-30-17)16-20-6-8-22(27)21(12-20)23-10-11-29-26(31-23)5-3-4-19-7-9-25(24(33)13-19)36-37(28,34)35/h6-13,17-18,30,33H,3-5,14-16H2,1-2H3,(H2,28,34,35)/t17-,18-/m0/s1.
What are the key properties of [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate?
[4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate has a molecular weight of 529.64 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-hydroxyphenyl] sulfamate is sourced from PubChem (CID 58199879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).