5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C24H32N4O4 — CID 98132530

IUPAC5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc(CN[C@@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1OC
InChIInChI=1S/C24H32N4O4/c1-15(2)23(25-14-17-6-5-7-20(30-3)24(17)31-4)19-13-22(29)28-21(26-19)12-18(27-28)16-8-10-32-11-9-16/h5-7,12-13,15-16,23,25,27H,8-11,14H2,1-4H3/t23-/m1/s1
InChIKeyBOWHIEWKKRJULI-HSZRJFAPSA-N
MW440.54 g/mol
LogP3.42
Rot. Bonds8

About 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98132530) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98132530
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc(CN[C@@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1OC
InChIInChI=1S/C24H32N4O4/c1-15(2)23(25-14-17-6-5-7-20(30-3)24(17)31-4)19-13-22(29)28-21(26-19)12-18(27-28)16-8-10-32-11-9-16/h5-7,12-13,15-16,23,25,27H,8-11,14H2,1-4H3/t23-/m1/s1
InChIKeyBOWHIEWKKRJULI-HSZRJFAPSA-N
XLogP3.42
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98137847
2-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-2-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110215997
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655289
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
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
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxan-4-yl)methanamine
CID 62350684
N-[[3-methoxy-2-(oxan-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 62386016
2-[1-[3-(2-methoxyphenyl)propanoyl]pyrrolidin-3-yl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110237974
5-ethyl-2-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 110215994
N-[(2,3-dimethoxyphenyl)methyl]-1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-amine
CID 126466428
(1S)-1-cycloheptyl-N-[(2,3-dimethoxyphenyl)methyl]ethanamine
CID 81391569

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98132530) is 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc(CN[C@@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)c1OC.
What is the InChIKey of 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is BOWHIEWKKRJULI-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-15(2)23(25-14-17-6-5-7-20(30-3)24(17)31-4)19-13-22(29)28-21(26-19)12-18(27-28)16-8-10-32-11-9-16/h5-7,12-13,15-16,23,25,27H,8-11,14H2,1-4H3/t23-/m1/s1.
What are the key properties of 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 440.54 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[(2,3-dimethoxyphenyl)methylamino]-2-methylpropyl]-2-(oxan-4-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98132530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).