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

C22H29N7O — CID 139536927

IUPAC5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
SMILESCn1cc(-c2ccc(-c3cnc(NC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)cn1
InChIInChI=1S/C22H29N7O/c1-21(2)9-16(10-22(3,4)28-21)25-20-23-12-18(26-27-20)17-7-6-14(8-19(17)30)15-11-24-29(5)13-15/h6-8,11-13,16,28,30H,9-10H2,1-5H3,(H,23,25,27)
InChIKeyTWAQQEOIIQZKOT-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.37
Rot. Bonds4

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

5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 139536927) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
PubChem CID139536927
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
SMILESCn1cc(-c2ccc(-c3cnc(NC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)cn1
InChIInChI=1S/C22H29N7O/c1-21(2)9-16(10-22(3,4)28-21)25-20-23-12-18(26-27-20)17-7-6-14(8-19(17)30)15-11-24-29(5)13-15/h6-8,11-13,16,28,30H,9-10H2,1-5H3,(H,23,25,27)
InChIKeyTWAQQEOIIQZKOT-UHFFFAOYSA-N
XLogP3.37
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Crt 0066101
CID 136189563
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
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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
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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
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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
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2-[6-[[(1R,2S,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
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3-[6-[(4-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]phenol
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3-(7-Amino-2-methyl-3-(4-(4-methylpiperazin-1-yl)phenyl)pyrazolo[1,5-a]pyrimidin-6-yl)phenol
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3-[6-(Propylamino)imidazo[1,2-b]pyridazin-3-yl]phenol
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2-[3-(3-Hydroxy-5-methylphenyl)-4-[6-(2-methylpropylamino)-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
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US11208399, Example 43
CID 155284538

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol (CID 139536927) is 5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol is Cn1cc(-c2ccc(-c3cnc(NC4CC(C)(C)NC(C)(C)C4)nn3)c(O)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?
The InChIKey is TWAQQEOIIQZKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-21(2)9-16(10-22(3,4)28-21)25-20-23-12-18(26-27-20)17-7-6-14(8-19(17)30)15-11-24-29(5)13-15/h6-8,11-13,16,28,30H,9-10H2,1-5H3,(H,23,25,27).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol?
5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 407.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 139536927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).