N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide

C19H21N6O3S+ — CID 159763289

IUPACN-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
SMILESCc1nc(NCc2cccc3cc[n+](O)cc23)n2ncc(C(C)C)c2n1.O=S=O
InChIInChI=1S/C19H21N6O.O2S/c1-12(2)16-10-21-25-18(16)22-13(3)23-19(25)20-9-15-6-4-5-14-7-8-24(26)11-17(14)15;1-3-2/h4-8,10-12,26H,9H2,1-3H3,(H,20,22,23);/q+1;
InChIKeyNFEFMDAXNTYPBU-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.18
Rot. Bonds4

About N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide

N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide (PubChem CID 159763289) has the molecular formula C19H21N6O3S+ and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide.

Molecular Properties

Compound NameN-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
PubChem CID159763289
Molecular FormulaC19H21N6O3S+
Molecular Weight413.48 g/mol
Exact Mass413.14
IUPAC NameN-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
SMILESCc1nc(NCc2cccc3cc[n+](O)cc23)n2ncc(C(C)C)c2n1.O=S=O
InChIInChI=1S/C19H21N6O.O2S/c1-12(2)16-10-21-25-18(16)22-13(3)23-19(25)20-9-15-6-4-5-14-7-8-24(26)11-17(14)15;1-3-2/h4-8,10-12,26H,9H2,1-3H3,(H,20,22,23);/q+1;
InChIKeyNFEFMDAXNTYPBU-UHFFFAOYSA-N
XLogP2.18
TPSA113.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide
CID 161403658
2-methyl-N-[[2-(2-methylimidazol-1-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123647234
2-methyl-8-propan-2-yl-N-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123541841
2-methyl-N-[[2-(1,3-oxazol-2-yl)phenyl]methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 123303053
N-[(2-oxidoisoquinolin-2-ium-8-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162191
(E)-5-(dimethylamino)-1-[1-[2-[[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-yl]pent-3-en-2-one
CID 165098107
(E)-N-[8-[[[2-(4-aminopiperidin-1-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]naphthalen-2-yl]-4-(dimethylamino)but-2-enamide
CID 176800409
benzyl 4-[[(2-methylsulfanyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 170358386
5-amino-1-[8-propan-2-yl-4-[(2-pyrazol-1-ylphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pentan-1-one
CID 160849457
4-[(2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]piperidine-1-carboxylic acid
CID 156513507
2-methylsulfonyl-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 121257907
2-[2-[[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]acetic acid
CID 121248459

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide?
The IUPAC name of N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide (CID 159763289) is N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide.
What is the SMILES notation for N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide?
The canonical SMILES for N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide is Cc1nc(NCc2cccc3cc[n+](O)cc23)n2ncc(C(C)C)c2n1.O=S=O.
What is the InChIKey of N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide?
The InChIKey is NFEFMDAXNTYPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N6O.O2S/c1-12(2)16-10-21-25-18(16)22-13(3)23-19(25)20-9-15-6-4-5-14-7-8-24(26)11-17(14)15;1-3-2/h4-8,10-12,26H,9H2,1-3H3,(H,20,22,23);/q+1;.
What are the key properties of N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide?
N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide has a molecular weight of 413.48 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxyisoquinolin-2-ium-8-yl)methyl]-2-methyl-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;sulfur dioxide is sourced from PubChem (CID 159763289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).