2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol

C24H27FN4O — CID 58199700

IUPAC2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2nccc(-c3cccc(NC4CCNCC4)c3)n2)cc1F
InChIInChI=1S/C24H27FN4O/c25-21-15-17(7-8-23(21)30)3-1-6-24-27-14-11-22(29-24)18-4-2-5-20(16-18)28-19-9-12-26-13-10-19/h2,4-5,7-8,11,14-16,19,26,28,30H,1,3,6,9-10,12-13H2
InChIKeyXEHRQMBSHQKJSH-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.33
Rot. Bonds7

About 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol

2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 58199700) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID58199700
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESOc1ccc(CCCc2nccc(-c3cccc(NC4CCNCC4)c3)n2)cc1F
InChIInChI=1S/C24H27FN4O/c25-21-15-17(7-8-23(21)30)3-1-6-24-27-14-11-22(29-24)18-4-2-5-20(16-18)28-19-9-12-26-13-10-19/h2,4-5,7-8,11,14-16,19,26,28,30H,1,3,6,9-10,12-13H2
InChIKeyXEHRQMBSHQKJSH-UHFFFAOYSA-N
XLogP4.33
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-Fluoro-2-({[3-(Pyrimidin-2-Yl)pyridin-2-Yl]amino}methyl)phenol
CID 72376515
2-{4-[(Pyridin-3-ylmethyl)-amino]-quinazolin-2-yl}-phenol
CID 935994
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
2,4-Bisanilinopyrimidine, 27
CID 44224083
2,4-Bisanilinopyrimidine, 32
CID 44224087
2,4-Bisanilinopyrimidine, 33
CID 44224088
2,4-Bisanilinopyrimidine, 34
CID 44224089
4-[4-(4-Fluorophenyl)-2-pyrimidinyl]benzenol
CID 1479911
4-(5-Hydroxy-2-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 9924317
2-[2-(4-fluoroanilino)-5,6-dimethylpyrimidin-4-yl]-1-methyl-3,4-dihydro-1H-isoquinolin-6-ol;hydrochloride
CID 18315831
3-[[2-Pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
CID 21304984
4-(5-Hydroxy-2-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732348

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol (CID 58199700) is 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol is Oc1ccc(CCCc2nccc(-c3cccc(NC4CCNCC4)c3)n2)cc1F.
What is the InChIKey of 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is XEHRQMBSHQKJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O/c25-21-15-17(7-8-23(21)30)3-1-6-24-27-14-11-22(29-24)18-4-2-5-20(16-18)28-19-9-12-26-13-10-19/h2,4-5,7-8,11,14-16,19,26,28,30H,1,3,6,9-10,12-13H2.
What are the key properties of 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 406.51 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[3-[4-[3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 58199700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).