5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H26N4O3 — CID 98137847

IUPAC5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccccc1CN[C@@H](C)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C21H26N4O3/c1-14(22-13-16-5-3-4-6-19(16)27-2)17-12-21(26)25-20(23-17)11-18(24-25)15-7-9-28-10-8-15/h3-6,11-12,14-15,22,24H,7-10,13H2,1-2H3/t14-/m0/s1
InChIKeyLHBHWNZWEUHTAN-AWEZNQCLSA-N
MW382.46 g/mol
LogP2.78
Rot. Bonds6

About 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98137847) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98137847
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1ccccc1CN[C@@H](C)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1
InChIInChI=1S/C21H26N4O3/c1-14(22-13-16-5-3-4-6-19(16)27-2)17-12-21(26)25-20(23-17)11-18(24-25)15-7-9-28-10-8-15/h3-6,11-12,14-15,22,24H,7-10,13H2,1-2H3/t14-/m0/s1
InChIKeyLHBHWNZWEUHTAN-AWEZNQCLSA-N
XLogP2.78
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98132530
N-[1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]pyridine-4-carboxamide
CID 46967924
4-fluoro-N-[(1R)-1-[2-(oxan-4-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl]ethyl]-1H-indole-2-carboxamide
CID 98137834
5-ethyl-2-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110215994
2-[1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110237974
2-(2-methoxyphenyl)-N-[(1S)-2-methyl-1-(7-oxo-2-pyridin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-5-yl)propyl]acetamide
CID 92578696
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
2-tert-butyl-5-[1-(3,6-dihydro-2H-pyran-5-ylmethylamino)ethyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110224337
2-cyclopropyl-5-[(2,4-difluorophenyl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 172666283
2-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-2-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110215997
N-[(2-methoxyphenyl)methyl]propan-2-amine
CID 11458027
(1S)-1-(2-methoxyphenyl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
CID 95177714

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98137847) is 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccccc1CN[C@@H](C)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1.
What is the InChIKey of 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LHBHWNZWEUHTAN-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-14(22-13-16-5-3-4-6-19(16)27-2)17-12-21(26)25-20(23-17)11-18(24-25)15-7-9-28-10-8-15/h3-6,11-12,14-15,22,24H,7-10,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 382.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98137847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).