acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine

C22H26FN5O — CID 145044013

IUPACacetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC#C.COc1ccc(F)c(-c2cnn3ccc(NCCCN4CCCC4)nc23)c1
InChIInChI=1S/C20H24FN5O.C2H2/c1-27-15-5-6-18(21)16(13-15)17-14-23-26-12-7-19(24-20(17)26)22-8-4-11-25-9-2-3-10-25;1-2/h5-7,12-14H,2-4,8-11H2,1H3,(H,22,24);1-2H
InChIKeyHAUKAHCEUSQUNF-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.69
Rot. Bonds7

About acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine

acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 145044013) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound Nameacetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID145044013
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Nameacetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESC#C.COc1ccc(F)c(-c2cnn3ccc(NCCCN4CCCC4)nc23)c1
InChIInChI=1S/C20H24FN5O.C2H2/c1-27-15-5-6-18(21)16(13-15)17-14-23-26-12-7-19(24-20(17)26)22-8-4-11-25-9-2-3-10-25;1-2/h5-7,12-14H,2-4,8-11H2,1H3,(H,22,24);1-2H
InChIKeyHAUKAHCEUSQUNF-UHFFFAOYSA-N
XLogP3.69
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-ethynoxy-2-fluorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 145043946
4-fluoro-N-methyl-3-[5-(pyrrolidin-1-ylmethyl)pyrazolo[1,5-a]pyrimidin-3-yl]aniline
CID 145043848
3-(1,3-benzodioxol-5-yl)-N-(2-piperidin-1-ylethyl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 155538203
2,4-dimethoxy-N-(3-piperidin-1-ylpropyl)aniline
CID 82093801
6-methoxy-2-methyl-N-(3-pyrrolidin-1-ylpropyl)pyrimidin-4-amine
CID 66327743
4-methoxy-2-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28658335
5-chloro-N-(3-pyrrolidin-1-ylpropyl)pyridin-2-amine
CID 62993016
2-N-[3-(3-methoxyphenyl)phenyl]-4-N-(3-piperidin-1-ylpropyl)pyrimidine-2,4-diamine
CID 24798064
N-[(1R)-1-(3-methoxyphenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657976
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948
N'-[3-(2-phenylphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]ethane-1,2-diamine
CID 72546230
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027

Frequently Asked Questions

What is the IUPAC name of acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 145044013) is acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine is C#C.COc1ccc(F)c(-c2cnn3ccc(NCCCN4CCCC4)nc23)c1.
What is the InChIKey of acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is HAUKAHCEUSQUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O.C2H2/c1-27-15-5-6-18(21)16(13-15)17-14-23-26-12-7-19(24-20(17)26)22-8-4-11-25-9-2-3-10-25;1-2/h5-7,12-14H,2-4,8-11H2,1H3,(H,22,24);1-2H.
What are the key properties of acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine?
acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 395.48 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-(2-fluoro-5-methoxyphenyl)-N-(3-pyrrolidin-1-ylpropyl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 145044013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).