2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

C21H29Cl2N7O — CID 139536626

IUPAC2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCC(C)(C)NCC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.Cl.Cl
InChIInChI=1S/C21H27N7O.2ClH/c1-21(2,3)23-9-14-6-7-28(13-14)20-22-12-18(26-27-20)17-5-4-15(8-19(17)29)16-10-24-25-11-16;;/h4-5,8,10-12,14,23,29H,6-7,9,13H2,1-3H3,(H,24,25);2*1H
InChIKeyZUYYEIMQMHVGRX-UHFFFAOYSA-N
MW466.42 g/mol
LogP3.69
Rot. Bonds5

About 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride

2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (PubChem CID 139536626) has the molecular formula C21H29Cl2N7O and a molecular weight of 466.42 g/mol. Its IUPAC name is 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
PubChem CID139536626
Molecular FormulaC21H29Cl2N7O
Molecular Weight466.42 g/mol
Exact Mass465.18
IUPAC Name2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride
SMILESCC(C)(C)NCC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.Cl.Cl
InChIInChI=1S/C21H27N7O.2ClH/c1-21(2,3)23-9-14-6-7-28(13-14)20-22-12-18(26-27-20)17-5-4-15(8-19(17)29)16-10-24-25-11-16;;/h4-5,8,10-12,14,23,29H,6-7,9,13H2,1-3H3,(H,24,25);2*1H
InChIKeyZUYYEIMQMHVGRX-UHFFFAOYSA-N
XLogP3.69
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154677055
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162643488
2-[5-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162644432
2-[5-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162649981
4-fluoro-2-[5-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 162650837
2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772509
2-[3-[(3S)-3-cyclopropylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(5-fluoro-1H-pyrazol-4-yl)phenol
CID 156887462
2-[6-[(3-fluoro-2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536431
5-(1-Methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536927
5-(5-fluoro-1H-pyrazol-4-yl)-2-[6-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]phenol
CID 139536980
4-[4-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-3-hydroxyphenyl]-1H-pyrazole-5-carbonitrile
CID 151541111
4,4'-(5-{[(1h-Imidazol-4-Yl)methyl]amino}-1h-Pyrazole-3,4-Diyl)diphenol
CID 135567150

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The IUPAC name of 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride (CID 139536626) is 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride.
What is the SMILES notation for 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The canonical SMILES for 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is CC(C)(C)NCC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.Cl.Cl.
What is the InChIKey of 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
The InChIKey is ZUYYEIMQMHVGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O.2ClH/c1-21(2,3)23-9-14-6-7-28(13-14)20-22-12-18(26-27-20)17-5-4-15(8-19(17)29)16-10-24-25-11-16;;/h4-5,8,10-12,14,23,29H,6-7,9,13H2,1-3H3,(H,24,25);2*1H.
What are the key properties of 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride?
2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride has a molecular weight of 466.42 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(tert-butylamino)methyl]pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol;dihydrochloride is sourced from PubChem (CID 139536626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).