N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine

C26H34N6O2 — CID 164857218

IUPACN-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine
SMILESCc1cc(N2CC(C)(CNc3ccccn3)C2)ccc1-c1cn(CC2OCC(C)(C)CO2)nn1
InChIInChI=1S/C26H34N6O2/c1-19-11-20(31-15-26(4,16-31)14-28-23-7-5-6-10-27-23)8-9-21(19)22-12-32(30-29-22)13-24-33-17-25(2,3)18-34-24/h5-12,24H,13-18H2,1-4H3,(H,27,28)
InChIKeyLZTDVSJVAUEWJV-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.99
Rot. Bonds7

About N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine

N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine (PubChem CID 164857218) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound NameN-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine
PubChem CID164857218
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC NameN-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine
SMILESCc1cc(N2CC(C)(CNc3ccccn3)C2)ccc1-c1cn(CC2OCC(C)(C)CO2)nn1
InChIInChI=1S/C26H34N6O2/c1-19-11-20(31-15-26(4,16-31)14-28-23-7-5-6-10-27-23)8-9-21(19)22-12-32(30-29-22)13-24-33-17-25(2,3)18-34-24/h5-12,24H,13-18H2,1-4H3,(H,27,28)
InChIKeyLZTDVSJVAUEWJV-UHFFFAOYSA-N
XLogP3.99
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]-N-methylpyridin-2-amine
CID 170762932
1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-4-(1-pyridin-2-ylcyclopropyl)piperazine
CID 170763044
1-[1-[3-(dimethylamino)-4-[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]phenyl]-3-methylazetidin-3-yl]ethanol
CID 170762906
1-(cyclopropylmethyl)-4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]triazole
CID 170762993
5-benzyl-2-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenyl]-2,5-diazaspiro[3.4]octane
CID 164857153
5-cyclopropyl-2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylpyridine
CID 164858461
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-1-[[(2R)-4,4-dimethyloxolan-2-yl]methyl]triazole
CID 164857728
2-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methyl-5-[3-(triazol-1-yl)prop-1-ynyl]pyridine
CID 170763187
4-[5-(3,3-dimethylazetidin-1-yl)-2,4-dimethylphenyl]-1-(oxan-2-ylmethyl)triazole
CID 164857452
N-[(1-propan-2-ylcyclopropyl)methyl]pyridin-2-amine
CID 103742931
N,2-dimethyl-1-[3-methyl-4-[1-[[(2R)-oxan-2-yl]methyl]triazol-4-yl]phenoxy]propan-2-amine
CID 164857817
5-(2-cyclopropylethynyl)-N-[[1-(5,7-dioxaspiro[2.5]octan-6-ylmethyl)triazol-4-yl]methyl]-2-methylaniline
CID 170762689

Frequently Asked Questions

What is the IUPAC name of N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine?
The IUPAC name of N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine (CID 164857218) is N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine.
What is the SMILES notation for N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine?
The canonical SMILES for N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine is Cc1cc(N2CC(C)(CNc3ccccn3)C2)ccc1-c1cn(CC2OCC(C)(C)CO2)nn1.
What is the InChIKey of N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine?
The InChIKey is LZTDVSJVAUEWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-19-11-20(31-15-26(4,16-31)14-28-23-7-5-6-10-27-23)8-9-21(19)22-12-32(30-29-22)13-24-33-17-25(2,3)18-34-24/h5-12,24H,13-18H2,1-4H3,(H,27,28).
What are the key properties of N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine?
N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine has a molecular weight of 462.60 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[4-[1-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]triazol-4-yl]-3-methylphenyl]-3-methylazetidin-3-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 164857218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).