(3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride

C21H29Cl2N7O2 — CID 139536735

IUPAC(3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)[C@H](O)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C21H27N7O2.2ClH/c1-20(2)8-15(18(30)21(3,4)28-20)25-19-22-11-16(26-27-19)14-6-5-12(7-17(14)29)13-9-23-24-10-13;;/h5-7,9-11,15,18,28-30H,8H2,1-4H3,(H,23,24)(H,22,25,27);2*1H/t15-,18-;;/m0../s1
InChIKeyGJWKZJAPBBAQGD-WQPBPYDNSA-N
MW482.42 g/mol
LogP3.17
Rot. Bonds4

About (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride

(3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride (PubChem CID 139536735) has the molecular formula C21H29Cl2N7O2 and a molecular weight of 482.42 g/mol. Its IUPAC name is (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride.

Molecular Properties

Compound Name(3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride
PubChem CID139536735
Molecular FormulaC21H29Cl2N7O2
Molecular Weight482.42 g/mol
Exact Mass481.18
IUPAC Name(3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride
SMILESCC1(C)C[C@H](Nc2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)[C@H](O)C(C)(C)N1.Cl.Cl
InChIInChI=1S/C21H27N7O2.2ClH/c1-20(2)8-15(18(30)21(3,4)28-20)25-19-22-11-16(26-27-19)14-6-5-12(7-17(14)29)13-9-23-24-10-13;;/h5-7,9-11,15,18,28-30H,8H2,1-4H3,(H,23,24)(H,22,25,27);2*1H/t15-,18-;;/m0../s1
InChIKeyGJWKZJAPBBAQGD-WQPBPYDNSA-N
XLogP3.17
TPSA131.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride with MolForge

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Related Compounds

2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(2H-triazol-4-yl)phenol;dihydrochloride
CID 139536856
2-[3-[[(3S,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]amino]-1,2,4-triazin-6-yl]-5-(1-methylindazol-5-yl)phenol
CID 139536835
2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536467
5-(2-methyl-1,3-oxazol-5-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536618
2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 156699232
2-[3-(2,6-diazaspiro[3.3]heptan-2-yl)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
CID 139536597
2-[6-[1-hydroxy-2-(2,2,6,6-tetramethylpiperidin-4-yl)ethyl]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155025619
2-[3-[(3S,4R)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]triazolo[4,5-c]pyridazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156699233
2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772402
3-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-7-(2,2,6,6-tetramethylpiperidin-4-yl)-5H-imidazo[4,5-c]pyridazin-6-one;hydrochloride
CID 156699216
2-[6-[(3R,4S)-3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl]oxypyridazin-3-yl]-5-(1H-pyrazol-4-yl)pyridin-3-ol
CID 155287411
5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxypyridazin-3-yl]pyridin-3-ol
CID 155287326

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride?
The IUPAC name of (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride (CID 139536735) is (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride.
What is the SMILES notation for (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride?
The canonical SMILES for (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride is CC1(C)C[C@H](Nc2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)[C@H](O)C(C)(C)N1.Cl.Cl.
What is the InChIKey of (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride?
The InChIKey is GJWKZJAPBBAQGD-WQPBPYDNSA-N. The full InChI is InChI=1S/C21H27N7O2.2ClH/c1-20(2)8-15(18(30)21(3,4)28-20)25-19-22-11-16(26-27-19)14-6-5-12(7-17(14)29)13-9-23-24-10-13;;/h5-7,9-11,15,18,28-30H,8H2,1-4H3,(H,23,24)(H,22,25,27);2*1H/t15-,18-;;/m0../s1.
What are the key properties of (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride?
(3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride has a molecular weight of 482.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride is sourced from PubChem (CID 139536735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).