(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol

C24H26FN5O — CID 162745130

IUPAC(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol
SMILESO[C@@H]1CN(c2cc(Nc3cccc(F)c3)ncn2)CC[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C24H26FN5O/c25-19-6-3-7-20(12-19)28-23-13-24(27-16-26-23)30-11-9-21(22(31)15-30)29-10-8-17-4-1-2-5-18(17)14-29/h1-7,12-13,16,21-22,31H,8-11,14-15H2,(H,26,27,28)/t21-,22-/m1/s1
InChIKeyFFJPJQJRLFWNGY-FGZHOGPDSA-N
MW419.50 g/mol
LogP3.36
Rot. Bonds4

About (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol

(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 162745130) has the molecular formula C24H26FN5O and a molecular weight of 419.50 g/mol. Its IUPAC name is (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol
PubChem CID162745130
Molecular FormulaC24H26FN5O
Molecular Weight419.50 g/mol
Exact Mass419.21
IUPAC Name(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol
SMILESO[C@@H]1CN(c2cc(Nc3cccc(F)c3)ncn2)CC[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C24H26FN5O/c25-19-6-3-7-20(12-19)28-23-13-24(27-16-26-23)30-11-9-21(22(31)15-30)29-10-8-17-4-1-2-5-18(17)14-29/h1-7,12-13,16,21-22,31H,8-11,14-15H2,(H,26,27,28)/t21-,22-/m1/s1
InChIKeyFFJPJQJRLFWNGY-FGZHOGPDSA-N
XLogP3.36
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 162745124
4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 163508269
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-3-ol
CID 162745039
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745047
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745010
1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 175413486
(3R,4R)-1-[6-(2,3-dihydro-1,4-benzodioxin-5-ylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 162745165
(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol
CID 170207615
6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 170207503
[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]methanone
CID 163741347
N-[3-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 53362968
4-[6-(3-fluoroanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858341

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol (CID 162745130) is (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol is O[C@@H]1CN(c2cc(Nc3cccc(F)c3)ncn2)CC[C@H]1N1CCc2ccccc2C1.
What is the InChIKey of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is FFJPJQJRLFWNGY-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H26FN5O/c25-19-6-3-7-20(12-19)28-23-13-24(27-16-26-23)30-11-9-21(22(31)15-30)29-10-8-17-4-1-2-5-18(17)14-29/h1-7,12-13,16,21-22,31H,8-11,14-15H2,(H,26,27,28)/t21-,22-/m1/s1.
What are the key properties of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol?
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 419.50 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 162745130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).