4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol

C27H25FN4O — CID 29152818

IUPAC4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cc1
InChIInChI=1S/C27H25FN4O/c28-25-8-2-1-7-23(25)24-16-30-27(20-5-3-13-29-15-20)31-26(24)21-6-4-14-32(18-21)17-19-9-11-22(33)12-10-19/h1-3,5,7-13,15-16,21,33H,4,6,14,17-18H2/t21-/m0/s1
InChIKeyGJDIENXBXRMBQX-NRFANRHFSA-N
MW440.52 g/mol
LogP5.43
Rot. Bonds5

About 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol

4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (PubChem CID 29152818) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
PubChem CID29152818
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol
SMILESOc1ccc(CN2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cc1
InChIInChI=1S/C27H25FN4O/c28-25-8-2-1-7-23(25)24-16-30-27(20-5-3-13-29-15-20)31-26(24)21-6-4-14-32(18-21)17-19-9-11-22(33)12-10-19/h1-3,5,7-13,15-16,21,33H,4,6,14,17-18H2/t21-/m0/s1
InChIKeyGJDIENXBXRMBQX-NRFANRHFSA-N
XLogP5.43
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Sb-202190
CID 5169
4-[5-(4-Hydroxyphenyl)pyrimidin-2-yl]phenol
CID 621973
5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
CID 169452183
4-[(4-Pyrimidin-2-ylpiperazin-1-yl)methyl]phenol
CID 764635
4-[4-(4-Fluorophenyl)-2-pyrimidinyl]benzenol
CID 1479911
4-(5-Hydroxy-2-methylanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 9924317
4-[[5-(4-Fluorophenyl)imidazo[4,5-b]pyrazin-3-yl]methyl]phenol
CID 11347754
4-(5-Hydroxy-2-methylanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732348
3-[[3-(6-Amino-2-methyl-4-pyrimidinyl)-2-pyridinyl]amino]phenol
CID 49785253
3-(4-Morpholino-6-(pyridin-2-yl)pyrimidin-2-yl)phenol
CID 51346893
3-(4-Morpholino-6-(pyridin-4-yl)pyrimidin-2-yl)phenol
CID 53318252
4-[[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]methyl]phenol
CID 66836509

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The IUPAC name of 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol (CID 29152818) is 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is Oc1ccc(CN2CCC[C@H](c3nc(-c4cccnc4)ncc3-c3ccccc3F)C2)cc1.
What is the InChIKey of 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
The InChIKey is GJDIENXBXRMBQX-NRFANRHFSA-N. The full InChI is InChI=1S/C27H25FN4O/c28-25-8-2-1-7-23(25)24-16-30-27(20-5-3-13-29-15-20)31-26(24)21-6-4-14-32(18-21)17-19-9-11-22(33)12-10-19/h1-3,5,7-13,15-16,21,33H,4,6,14,17-18H2/t21-/m0/s1.
What are the key properties of 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol?
4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol has a molecular weight of 440.52 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[5-(2-fluorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 29152818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).