2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

C18H21N7O — CID 139549307

IUPAC2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cnc(N4CCC(C)(N)C4)nn3)c(O)c2)cn1
InChIInChI=1S/C18H21N7O/c1-18(19)5-6-25(11-18)17-20-9-15(22-23-17)14-4-3-12(7-16(14)26)13-8-21-24(2)10-13/h3-4,7-10,26H,5-6,11,19H2,1-2H3
InChIKeyLCMKGEJNRHCSTC-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.57
Rot. Bonds3

About 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 139549307) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID139549307
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3cnc(N4CCC(C)(N)C4)nn3)c(O)c2)cn1
InChIInChI=1S/C18H21N7O/c1-18(19)5-6-25(11-18)17-20-9-15(22-23-17)14-4-3-12(7-16(14)26)13-8-21-24(2)10-13/h3-4,7-10,26H,5-6,11,19H2,1-2H3
InChIKeyLCMKGEJNRHCSTC-UHFFFAOYSA-N
XLogP1.57
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;5-(1H-pyrazol-4-yl)-2-[3-[3-[(pyridin-2-ylmethylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]phenol;5-(1H-pyrazol-4-yl)-2-[3-(3-pyrrolidin-2-ylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]phenol
CID 159685237
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol;dihydrochloride
CID 167441409
5-(1-methylpyrazol-4-yl)-2-[6-[methyl-(1,2,2,3-tetramethylpiperidin-4-yl)amino]pyridazin-3-yl]phenol
CID 175516521
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
5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)-2-[3-[(3S)-3-(1-methylcyclopropyl)piperazin-1-yl]-1,2,4-triazin-6-yl]phenol
CID 156887443
2-(8-cyclopentyl-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl)-5-(1-methylpyrazol-4-yl)phenol
CID 170041170
2-[3-[3-(methylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1-methylpyrazolo[3,4-c]pyridin-5-yl)phenol
CID 155772591
2-[8-[(1R,2S)-2-fluorocyclohexyl]-6,7-dihydro-5H-pyrido[2,3-c]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 170041493
5-imidazol-1-yl-2-[3-(7-methyl-2,7-diazaspiro[3.5]nonan-2-yl)-1,2,4-triazin-6-yl]phenol;hydrochloride
CID 139536861
4-(1-methylpyrazol-4-yl)benzene-1,2-diamine
CID 118693272
2-[6-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 162372726
2-(8-cyclohexyl-5-methyl-6,7-dihydropyrazino[2,3-c]pyridazin-3-yl)-5-(1-methylpyrazol-4-yl)phenol
CID 170041217

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 139549307) is 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3cnc(N4CCC(C)(N)C4)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is LCMKGEJNRHCSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-18(19)5-6-25(11-18)17-20-9-15(22-23-17)14-4-3-12(7-16(14)26)13-8-21-24(2)10-13/h3-4,7-10,26H,5-6,11,19H2,1-2H3.
What are the key properties of 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 351.41 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-3-methylpyrrolidin-1-yl)-1,2,4-triazin-6-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 139549307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).