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

C21H30N6O — CID 149010237

IUPAC2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1cccc([C@H](C)Nc2nc(CCCCN)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C21H30N6O/c1-14(2)18-13-23-27-20(18)25-19(10-5-6-11-22)26-21(27)24-15(3)16-8-7-9-17(12-16)28-4/h7-9,12-15H,5-6,10-11,22H2,1-4H3,(H,24,25,26)/t15-/m0/s1
InChIKeyQBJQRRWTJDABPP-HNNXBMFYSA-N
MW382.51 g/mol
LogP3.71
Rot. Bonds9

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

2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (PubChem CID 149010237) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is 2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.

Molecular Properties

Compound Name2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
PubChem CID149010237
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
SMILESCOc1cccc([C@H](C)Nc2nc(CCCCN)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C21H30N6O/c1-14(2)18-13-23-27-20(18)25-19(10-5-6-11-22)26-21(27)24-15(3)16-8-7-9-17(12-16)28-4/h7-9,12-15H,5-6,10-11,22H2,1-4H3,(H,24,25,26)/t15-/m0/s1
InChIKeyQBJQRRWTJDABPP-HNNXBMFYSA-N
XLogP3.71
TPSA90.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(dimethylamino)-N-[2-[4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]oxyethyl]-N-methylpropane-1-sulfonamide
CID 71731184
N-[1-(3-methoxyphenyl)ethyl]-5-[4-[5-[1-(3-methoxyphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-amine
CID 74767869
(1R)-1-(3-methoxyphenyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001791
N-[(1S)-1-(3-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893847
6-N-[1-(3-methoxyphenyl)ethyl]-8,9-dimethylpurine-2,6-diamine
CID 71689221
1-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 60945948
N-[(1R)-1-(3-methoxyphenyl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
CID 56891110
(1R)-1-(3-methoxyphenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 81373333
4-amino-N-[1-(3-methoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
CID 65356173
3,4-dichloro-N-[1-(3-methoxyphenyl)ethyl]aniline
CID 43108106
3-ethoxy-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 43196156
N-[1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 18357750

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The IUPAC name of 2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine (CID 149010237) is 2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine.
What is the SMILES notation for 2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The canonical SMILES for 2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is COc1cccc([C@H](C)Nc2nc(CCCCN)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
The InChIKey is QBJQRRWTJDABPP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-14(2)18-13-23-27-20(18)25-19(10-5-6-11-22)26-21(27)24-15(3)16-8-7-9-17(12-16)28-4/h7-9,12-15H,5-6,10-11,22H2,1-4H3,(H,24,25,26)/t15-/m0/s1.
What are the key properties of 2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine?
2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine has a molecular weight of 382.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine is sourced from PubChem (CID 149010237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).