[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

C26H31FN8O3 — CID 166996618

IUPAC[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
SMILESCOc1ccc(F)cc1C(C)Nc1ccn2ncc(C3=NC4(CCN(C(=O)N5CCCC5)CC4)ON3)c2n1
InChIInChI=1S/C26H31FN8O3/c1-17(19-15-18(27)5-6-21(19)37-2)29-22-7-12-35-24(30-22)20(16-28-35)23-31-26(38-32-23)8-13-34(14-9-26)25(36)33-10-3-4-11-33/h5-7,12,15-17H,3-4,8-11,13-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyGPVIRGUADRZHQJ-UHFFFAOYSA-N
MW522.59 g/mol
LogP3.34
Rot. Bonds5

About [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

[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 (PubChem CID 166996618) has the molecular formula C26H31FN8O3 and a molecular weight of 522.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID166996618
Molecular FormulaC26H31FN8O3
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Name[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
SMILESCOc1ccc(F)cc1C(C)Nc1ccn2ncc(C3=NC4(CCN(C(=O)N5CCCC5)CC4)ON3)c2n1
InChIInChI=1S/C26H31FN8O3/c1-17(19-15-18(27)5-6-21(19)37-2)29-22-7-12-35-24(30-22)20(16-28-35)23-31-26(38-32-23)8-13-34(14-9-26)25(36)33-10-3-4-11-33/h5-7,12,15-17H,3-4,8-11,13-14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyGPVIRGUADRZHQJ-UHFFFAOYSA-N
XLogP3.34
TPSA108.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
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-[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-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(2-ethoxy-5-fluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(2-ethyl-5-fluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(4-fluoro-1-methoxynaphthalen-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(3-fluoronaphthalen-1-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[(1R)-1-(5-fluoro-2-propan-2-yloxyphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine;N-[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]-3-(1-oxa-2,4-diazaspiro[4.5]dec-3-en-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165102789
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
3-(5,5-dimethyl-2H-1,2,4-oxadiazol-3-yl)-N-[1-(7-fluoroquinoxalin-5-yl)ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 166996871
5-[[(1R)-1-[5-fluoro-2-[(2R)-2-hydroxypropoxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 152501893
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135728

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is COc1ccc(F)cc1C(C)Nc1ccn2ncc(C3=NC4(CCN(C(=O)N5CCCC5)CC4)ON3)c2n1.
What is the InChIKey of [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?
The InChIKey is GPVIRGUADRZHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O3/c1-17(19-15-18(27)5-6-21(19)37-2)29-22-7-12-35-24(30-22)20(16-28-35)23-31-26(38-32-23)8-13-34(14-9-26)25(36)33-10-3-4-11-33/h5-7,12,15-17H,3-4,8-11,13-14H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of [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?
[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 has a molecular weight of 522.59 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 166996618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).