3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C25H29FN4O — CID 58199551

IUPAC3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(CCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C25H29FN4O/c1-18-16-27-12-13-30(18)17-20-8-9-23(26)22(15-20)24-10-11-28-25(29-24)7-3-5-19-4-2-6-21(31)14-19/h2,4,6,8-11,14-15,18,27,31H,3,5,7,12-13,16-17H2,1H3/t18-/m0/s1
InChIKeyCSWSKOZXCBGYKE-SFHVURJKSA-N
MW420.53 g/mol
LogP3.96
Rot. Bonds7

About 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199551) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199551
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESC[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(CCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C25H29FN4O/c1-18-16-27-12-13-30(18)17-20-8-9-23(26)22(15-20)24-10-11-28-25(29-24)7-3-5-19-4-2-6-21(31)14-19/h2,4,6,8-11,14-15,18,27,31H,3,5,7,12-13,16-17H2,1H3/t18-/m0/s1
InChIKeyCSWSKOZXCBGYKE-SFHVURJKSA-N
XLogP3.96
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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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-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199551) is 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is C[C@H]1CNCCN1Cc1ccc(F)c(-c2ccnc(CCCc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is CSWSKOZXCBGYKE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-18-16-27-12-13-30(18)17-20-8-9-23(26)22(15-20)24-10-11-28-25(29-24)7-3-5-19-4-2-6-21(31)14-19/h2,4,6,8-11,14-15,18,27,31H,3,5,7,12-13,16-17H2,1H3/t18-/m0/s1.
What are the key properties of 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 420.53 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).