2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide

C16H18FN7O2 — CID 155279138

IUPAC2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
SMILESCOc1ccc(F)cc1[C@@H](C)Nc1ccn2nc(N)c(/C(N)=N/O)c2n1
InChIInChI=1S/C16H18FN7O2/c1-8(10-7-9(17)3-4-11(10)26-2)20-12-5-6-24-16(21-12)13(14(18)22-24)15(19)23-25/h3-8,25H,1-2H3,(H2,18,22)(H2,19,23)(H,20,21)/t8-/m1/s1
InChIKeyLLTWVUXQXQDDTG-MRVPVSSYSA-N
MW359.37 g/mol
LogP1.73
Rot. Bonds5

About 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide

2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide (PubChem CID 155279138) has the molecular formula C16H18FN7O2 and a molecular weight of 359.37 g/mol. Its IUPAC name is 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide.

Molecular Properties

Compound Name2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
PubChem CID155279138
Molecular FormulaC16H18FN7O2
Molecular Weight359.37 g/mol
Exact Mass359.15
IUPAC Name2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
SMILESCOc1ccc(F)cc1[C@@H](C)Nc1ccn2nc(N)c(/C(N)=N/O)c2n1
InChIInChI=1S/C16H18FN7O2/c1-8(10-7-9(17)3-4-11(10)26-2)20-12-5-6-24-16(21-12)13(14(18)22-24)15(19)23-25/h3-8,25H,1-2H3,(H2,18,22)(H2,19,23)(H,20,21)/t8-/m1/s1
InChIKeyLLTWVUXQXQDDTG-MRVPVSSYSA-N
XLogP1.73
TPSA136.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[(1R)-1-[2-(difluoromethoxy)-5-fluorophenyl]ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide
CID 155279094
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
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
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-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
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
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-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
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-5,6-dimethylpyridazin-3-amine
CID 133489990
[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
2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
CID 163625527

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
The IUPAC name of 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide (CID 155279138) is 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide.
What is the SMILES notation for 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
The canonical SMILES for 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide is COc1ccc(F)cc1[C@@H](C)Nc1ccn2nc(N)c(/C(N)=N/O)c2n1.
What is the InChIKey of 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
The InChIKey is LLTWVUXQXQDDTG-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H18FN7O2/c1-8(10-7-9(17)3-4-11(10)26-2)20-12-5-6-24-16(21-12)13(14(18)22-24)15(19)23-25/h3-8,25H,1-2H3,(H2,18,22)(H2,19,23)(H,20,21)/t8-/m1/s1.
What are the key properties of 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide?
2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide has a molecular weight of 359.37 g/mol, XLogP of 1.73, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[(1R)-1-(5-fluoro-2-methoxyphenyl)ethyl]amino]-N'-hydroxypyrazolo[1,5-a]pyrimidine-3-carboximidamide is sourced from PubChem (CID 155279138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).