3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol

C26H31FN4O — CID 58199547

IUPAC3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4cccc(O)c4)n3)c2)[C@H](C)CN1
InChIInChI=1S/C26H31FN4O/c1-18-16-31(19(2)15-29-18)17-21-9-10-24(27)23(14-21)25-11-12-28-26(30-25)8-4-6-20-5-3-7-22(32)13-20/h3,5,7,9-14,18-19,29,32H,4,6,8,15-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyGLDBINOIDYXLBX-RTBURBONSA-N
MW434.56 g/mol
LogP4.35
Rot. Bonds7

About 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol

3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199547) has the molecular formula C26H31FN4O and a molecular weight of 434.56 g/mol. Its IUPAC name is 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199547
Molecular FormulaC26H31FN4O
Molecular Weight434.56 g/mol
Exact Mass434.25
IUPAC Name3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4cccc(O)c4)n3)c2)[C@H](C)CN1
InChIInChI=1S/C26H31FN4O/c1-18-16-31(19(2)15-29-18)17-21-9-10-24(27)23(14-21)25-11-12-28-26(30-25)8-4-6-20-5-3-7-22(32)13-20/h3,5,7,9-14,18-19,29,32H,4,6,8,15-17H2,1-2H3/t18-,19-/m1/s1
InChIKeyGLDBINOIDYXLBX-RTBURBONSA-N
XLogP4.35
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-Morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
CID 10405525
5-Fluoro-2-({[3-(Pyrimidin-2-Yl)pyridin-2-Yl]amino}methyl)phenol
CID 72376515
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
4-[2-amino-8-[[(3S)-1-methylpiperidin-3-yl]amino]quinazolin-6-yl]-5-ethyl-2-fluorophenol
CID 166633169
4-[4-(4-Fluorophenyl)-2-pyrimidinyl]benzenol
CID 1479911
4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-phenol
CID 15872392
2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride
CID 18315831
2-(3,5-Dimethylphenoxy)-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 18536633
2-(2,5-Dimethyl-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536646
3-[4-Amino-7-(4-dimethylamino-phenyl)-pyrido[2,3-d]pyrimidin-5-yl]-phenol
CID 44381545
3-(2-Morpholino-6-(2-(pyridin-4-yl)ethylamino)pyrimidin-4-yl)phenol
CID 51346892
3-(4-Morpholino-6-(pyridin-2-yl)pyrimidin-2-yl)phenol
CID 51346893

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol (CID 58199547) is 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol is C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4cccc(O)c4)n3)c2)[C@H](C)CN1.
What is the InChIKey of 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is GLDBINOIDYXLBX-RTBURBONSA-N. The full InChI is InChI=1S/C26H31FN4O/c1-18-16-31(19(2)15-29-18)17-21-9-10-24(27)23(14-21)25-11-12-28-26(30-25)8-4-6-20-5-3-7-22(32)13-20/h3,5,7,9-14,18-19,29,32H,4,6,8,15-17H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 434.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).