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

C27H33FN4O2 — CID 58199834

IUPAC5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol
SMILESCOc1ccc(CCCc2nccc(-c3cc(CN4C[C@@H](C)NC[C@@H]4C)ccc3F)n2)cc1O
InChIInChI=1S/C27H33FN4O2/c1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-26(34-3)25(33)14-20/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3/t18-,19+/m1/s1
InChIKeyINVPUXQKOADTKQ-MOPGFXCFSA-N
MW464.59 g/mol
LogP4.35
Rot. Bonds8

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

5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol (PubChem CID 58199834) has the molecular formula C27H33FN4O2 and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol
PubChem CID58199834
Molecular FormulaC27H33FN4O2
Molecular Weight464.59 g/mol
Exact Mass464.26
IUPAC Name5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol
SMILESCOc1ccc(CCCc2nccc(-c3cc(CN4C[C@@H](C)NC[C@@H]4C)ccc3F)n2)cc1O
InChIInChI=1S/C27H33FN4O2/c1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-26(34-3)25(33)14-20/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3/t18-,19+/m1/s1
InChIKeyINVPUXQKOADTKQ-MOPGFXCFSA-N
XLogP4.35
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol with MolForge

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Related Compounds

4-[4-(4-Fluorophenyl)-1-(Piperidin-4-Yl)-1h-Imidazol-5-Yl]-2-(2-Methoxyphenoxy)pyrimidine
CID 15872406
2-Methoxy-6-{4-[(pyridin-3-ylmethyl)amino]quinazolin-2-yl}phenol
CID 1875094
2-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-phenol
CID 10025752
2-(3,5-Dimethylphenoxy)-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 18536633
2-[3-(3,4-Dimethoxyphenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one
CID 53628878
4-[6-[1-(3-Fluorophenyl)butylamino]pyrazin-2-yl]-2-methoxyphenol
CID 135401124
2-Methoxy-4-[6-(1-phenylbutylamino)pyrazin-2-yl]phenol
CID 135474397
2-Methoxy-4-(2-(4-morpholinophenylamino)pyrimidin-4-yl)phenol
CID 135956049
2-Methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenol
CID 135965972
2-methoxy-4-[6-[[(1S)-1-phenylbutyl]amino]pyrazin-2-yl]phenol
CID 135966008
2-Ethoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenol
CID 135966043
2-Methoxy-4-[6-[1-(3-methoxyphenyl)butylamino]pyrazin-2-yl]phenol
CID 136123485

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol?
The IUPAC name of 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol (CID 58199834) is 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol.
What is the SMILES notation for 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol?
The canonical SMILES for 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol is COc1ccc(CCCc2nccc(-c3cc(CN4C[C@@H](C)NC[C@@H]4C)ccc3F)n2)cc1O.
What is the InChIKey of 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol?
The InChIKey is INVPUXQKOADTKQ-MOPGFXCFSA-N. The full InChI is InChI=1S/C27H33FN4O2/c1-18-16-32(19(2)15-30-18)17-21-7-9-23(28)22(13-21)24-11-12-29-27(31-24)6-4-5-20-8-10-26(34-3)25(33)14-20/h7-14,18-19,30,33H,4-6,15-17H2,1-3H3/t18-,19+/m1/s1.
What are the key properties of 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol?
5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol has a molecular weight of 464.59 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]-2-methoxyphenol is sourced from PubChem (CID 58199834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).