2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one

C20H21FN6O2 — CID 170680071

IUPAC2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one
SMILESCOc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NC(C)(C)C(=O)N3)c2n1
InChIInChI=1S/C20H21FN6O2/c1-11(13-9-12(21)5-6-15(13)29-4)23-16-7-8-27-18(24-16)14(10-22-27)17-25-19(28)20(2,3)26-17/h5-11H,1-4H3,(H,23,24)(H,25,26,28)/t11-/m1/s1
InChIKeyVYJKBDPTHLTWCG-LLVKDONJSA-N
MW396.43 g/mol
LogP2.71
Rot. Bonds5

About 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one

2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one (PubChem CID 170680071) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one.

Molecular Properties

Compound Name2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one
PubChem CID170680071
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one
SMILESCOc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NC(C)(C)C(=O)N3)c2n1
InChIInChI=1S/C20H21FN6O2/c1-11(13-9-12(21)5-6-15(13)29-4)23-16-7-8-27-18(24-16)14(10-22-27)17-25-19(28)20(2,3)26-17/h5-11H,1-4H3,(H,23,24)(H,25,26,28)/t11-/m1/s1
InChIKeyVYJKBDPTHLTWCG-LLVKDONJSA-N
XLogP2.71
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5,5-dimethyl-1,2-dihydro-1,2,4-triazol-3-yl)-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 164710807
N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(5R)-5-methyl-5-pyridin-2-yl-2H-1,2,4-oxadiazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-[(5S)-5-methyl-5-pyridin-2-yl-2H-1,2,4-oxadiazol-3-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 164971596
[3-[5-[1-(5-fluoro-2-methoxyphenyl)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-1-oxa-2,4,8-triazaspiro[4.5]dec-3-en-8-yl]-pyrrolidin-1-ylmethanone
CID 166996618
N-[1-(4-chloro-5-fluoro-2-methoxyphenyl)ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 166996972
3-[5-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]sulfonylpyrazolo[1,5-a]pyrimidin-3-yl]-5,5-dimethyl-2H-1,2,4-oxadiazole
CID 164710816
3-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-5-N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidine-3,5-diamine
CID 170680033
5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide;N-[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]-3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;2,2-dimethoxypropane
CID 172989164
3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(7-fluoroisoquinolin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 164710778
N-[1-(2-ethoxy-5-fluorophenyl)ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135605
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135728
2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 155279138
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
The IUPAC name of 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one (CID 170680071) is 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one.
What is the SMILES notation for 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
The canonical SMILES for 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one is COc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C3=NC(C)(C)C(=O)N3)c2n1.
What is the InChIKey of 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
The InChIKey is VYJKBDPTHLTWCG-LLVKDONJSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-11(13-9-12(21)5-6-15(13)29-4)23-16-7-8-27-18(24-16)14(10-22-27)17-25-19(28)20(2,3)26-17/h5-11H,1-4H3,(H,23,24)(H,25,26,28)/t11-/m1/s1.
What are the key properties of 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one?
2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one has a molecular weight of 396.43 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]-4,4-dimethyl-1H-imidazol-5-one is sourced from PubChem (CID 170680071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).