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

C25H29N5O3S — CID 162745010

IUPAC(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol
SMILESCS(=O)(=O)c1ccccc1Nc1cc(N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)ncn1
InChIInChI=1S/C25H29N5O3S/c1-34(32,33)23-9-5-4-8-20(23)28-24-14-25(27-17-26-24)30-13-11-21(22(31)16-30)29-12-10-18-6-2-3-7-19(18)15-29/h2-9,14,17,21-22,31H,10-13,15-16H2,1H3,(H,26,27,28)/t21-,22-/m1/s1
InChIKeyYJOZIEAHJBJYTP-FGZHOGPDSA-N
MW479.61 g/mol
LogP2.62
Rot. Bonds5

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

(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol (PubChem CID 162745010) has the molecular formula C25H29N5O3S and a molecular weight of 479.61 g/mol. Its IUPAC name is (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol
PubChem CID162745010
Molecular FormulaC25H29N5O3S
Molecular Weight479.61 g/mol
Exact Mass479.20
IUPAC Name(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol
SMILESCS(=O)(=O)c1ccccc1Nc1cc(N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)ncn1
InChIInChI=1S/C25H29N5O3S/c1-34(32,33)23-9-5-4-8-20(23)28-24-14-25(27-17-26-24)30-13-11-21(22(31)16-30)29-12-10-18-6-2-3-7-19(18)15-29/h2-9,14,17,21-22,31H,10-13,15-16H2,1H3,(H,26,27,28)/t21-,22-/m1/s1
InChIKeyYJOZIEAHJBJYTP-FGZHOGPDSA-N
XLogP2.62
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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-(pyridin-2-ylamino)pyrimidin-4-yl]piperidin-3-ol
CID 162745039
(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
1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 175413486
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-(3-fluoroanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745130
(3R,4R)-1-[6-(3-cyclopropylanilino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 162745124
[(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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 170207450
N-[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 170209541
6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 170207503

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol (CID 162745010) is (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol is CS(=O)(=O)c1ccccc1Nc1cc(N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)ncn1.
What is the InChIKey of (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol?
The InChIKey is YJOZIEAHJBJYTP-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H29N5O3S/c1-34(32,33)23-9-5-4-8-20(23)28-24-14-25(27-17-26-24)30-13-11-21(22(31)16-30)29-12-10-18-6-2-3-7-19(18)15-29/h2-9,14,17,21-22,31H,10-13,15-16H2,1H3,(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-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol?
(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 479.61 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 162745010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).