4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile

C25H26N6O — CID 163508269

IUPAC4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(N3CCC(N4CCc5ccccc5C4)[C@@H](O)C3)ncn2)cc1
InChIInChI=1S/C25H26N6O/c26-14-18-5-7-21(8-6-18)29-24-13-25(28-17-27-24)31-12-10-22(23(32)16-31)30-11-9-19-3-1-2-4-20(19)15-30/h1-8,13,17,22-23,32H,9-12,15-16H2,(H,27,28,29)/t22?,23-/m0/s1
InChIKeyDALQNLOLMRRMMA-WCSIJFPASA-N
MW426.52 g/mol
LogP3.09
Rot. Bonds4

About 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile

4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 163508269) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile
PubChem CID163508269
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(N3CCC(N4CCc5ccccc5C4)[C@@H](O)C3)ncn2)cc1
InChIInChI=1S/C25H26N6O/c26-14-18-5-7-21(8-6-18)29-24-13-25(28-17-27-24)31-12-10-22(23(32)16-31)30-11-9-19-3-1-2-4-20(19)15-30/h1-8,13,17,22-23,32H,9-12,15-16H2,(H,27,28,29)/t22?,23-/m0/s1
InChIKeyDALQNLOLMRRMMA-WCSIJFPASA-N
XLogP3.09
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile with MolForge

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Related Compounds

(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745130
(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)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 162745124
(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
(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol
CID 170207615
(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,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
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-piperidin-1-ylphenyl)pyrimidin-4-amine
CID 112861244
6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 170207503
N-(4-cyanophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-4-carboxamide
CID 109350736

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile (CID 163508269) is 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2cc(N3CCC(N4CCc5ccccc5C4)[C@@H](O)C3)ncn2)cc1.
What is the InChIKey of 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DALQNLOLMRRMMA-WCSIJFPASA-N. The full InChI is InChI=1S/C25H26N6O/c26-14-18-5-7-21(8-6-18)29-24-13-25(28-17-27-24)31-12-10-22(23(32)16-31)30-11-9-19-3-1-2-4-20(19)15-30/h1-8,13,17,22-23,32H,9-12,15-16H2,(H,27,28,29)/t22?,23-/m0/s1.
What are the key properties of 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile?
4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 426.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 163508269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).