(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

C26H29N5O3 — CID 162745165

IUPAC(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
SMILESO[C@@H]1CN(c2cc(Nc3cccc4c3OCCO4)ncn2)CC[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C26H29N5O3/c32-22-16-31(11-9-21(22)30-10-8-18-4-1-2-5-19(18)15-30)25-14-24(27-17-28-25)29-20-6-3-7-23-26(20)34-13-12-33-23/h1-7,14,17,21-22,32H,8-13,15-16H2,(H,27,28,29)/t21-,22-/m1/s1
InChIKeyHZBYNNDNMVTCGX-FGZHOGPDSA-N
MW459.55 g/mol
LogP2.99
Rot. Bonds4

About (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

(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 (PubChem CID 162745165) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162745165
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name(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
SMILESO[C@@H]1CN(c2cc(Nc3cccc4c3OCCO4)ncn2)CC[C@H]1N1CCc2ccccc2C1
InChIInChI=1S/C26H29N5O3/c32-22-16-31(11-9-21(22)30-10-8-18-4-1-2-5-19(18)15-30)25-14-24(27-17-28-25)29-20-6-3-7-23-26(20)34-13-12-33-23/h1-7,14,17,21-22,32H,8-13,15-16H2,(H,27,28,29)/t21-,22-/m1/s1
InChIKeyHZBYNNDNMVTCGX-FGZHOGPDSA-N
XLogP2.99
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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-(2-methylsulfonylanilino)pyrimidin-4-yl]piperidin-3-ol
CID 162745010
(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-(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)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[6-[(3-methoxy-4-pyridinyl)amino]pyrimidin-4-yl]piperidin-3-ol
CID 170207615
4-[[6-[(3S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]benzonitrile
CID 163508269
1-[6-(benzylamino)pyrimidin-4-yl]-4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-3-ol
CID 175413486
[(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
6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-N-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 170207503
N-[6-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 170209541

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1CN(c2cc(Nc3cccc4c3OCCO4)ncn2)CC[C@H]1N1CCc2ccccc2C1.
What is the InChIKey of (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?
The InChIKey is HZBYNNDNMVTCGX-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H29N5O3/c32-22-16-31(11-9-21(22)30-10-8-18-4-1-2-5-19(18)15-30)25-14-24(27-17-28-25)29-20-6-3-7-23-26(20)34-13-12-33-23/h1-7,14,17,21-22,32H,8-13,15-16H2,(H,27,28,29)/t21-,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.55 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162745165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).