N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

C22H30N6O2 — CID 71730743

IUPACN-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1ccccc1[C@H](C)Nc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12
InChIInChI=1S/C22H30N6O2/c1-14(2)18-13-24-28-20(18)26-22(30-16-8-7-11-23-12-16)27-21(28)25-15(3)17-9-5-6-10-19(17)29-4/h5-6,9-10,13-16,23H,7-8,11-12H2,1-4H3,(H,25,26,27)/t15-,16+/m0/s1
InChIKeySSMHMJPYAFYFKP-JKSUJKDBSA-N
MW410.52 g/mol
LogP3.56
Rot. Bonds7

About N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine

N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 71730743) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID71730743
Molecular FormulaC22H30N6O2
Molecular Weight410.52 g/mol
Exact Mass410.24
IUPAC NameN-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1ccccc1[C@H](C)Nc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12
InChIInChI=1S/C22H30N6O2/c1-14(2)18-13-24-28-20(18)26-22(30-16-8-7-11-23-12-16)27-21(28)25-15(3)17-9-5-6-10-19(17)29-4/h5-6,9-10,13-16,23H,7-8,11-12H2,1-4H3,(H,25,26,27)/t15-,16+/m0/s1
InChIKeySSMHMJPYAFYFKP-JKSUJKDBSA-N
XLogP3.56
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-piperidin-3-yloxy-8-propan-2-yl-N-[1-(2-pyrrolidin-1-ylphenyl)ethyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78161940
2-[(3R)-piperidin-3-yl]oxy-N-[1-(2-piperidin-1-ylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71730674
N-[(S)-cyclopropyl(phenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71732087
2-methylpropyl N-[2-[1-[[2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]ethyl]phenyl]carbamate
CID 118029344
2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-propan-2-yloxyphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78161991
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
N-[(2-cyclobutylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;N-[(2-cyclopentylphenyl)methyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 158987335
2-cyclohexyloxy-N-[1-(2-methylsulfanylphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;1-iodopropane;methane;N-[1-(2-methylsulfinylphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine;vanadium
CID 158246802
8-propan-2-yl-N-[(2-propan-2-yloxyphenyl)methyl]-2-pyrrolidin-3-yloxypyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78161990
2-(1-methylpiperidin-4-yl)oxy-N-[(1S)-1-naphthalen-1-ylethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 71731503
N-[(1-methylindazol-4-yl)methyl]-2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162195
2-piperidin-3-yloxy-8-propan-2-yl-N-[(2-pyridin-3-ylphenyl)methyl]pyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 78162091

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 71730743) is N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is COc1ccccc1[C@H](C)Nc1nc(O[C@@H]2CCCNC2)nc2c(C(C)C)cnn12.
What is the InChIKey of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is SSMHMJPYAFYFKP-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H30N6O2/c1-14(2)18-13-24-28-20(18)26-22(30-16-8-7-11-23-12-16)27-21(28)25-15(3)17-9-5-6-10-19(17)29-4/h5-6,9-10,13-16,23H,7-8,11-12H2,1-4H3,(H,25,26,27)/t15-,16+/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 410.52 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-[(3R)-piperidin-3-yl]oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 71730743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).