N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine

C21H21F2N5O — CID 165066506

IUPACN-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3ccn(C)c3)c2n1)c1ccccc1OCC(F)F
InChIInChI=1S/C21H21F2N5O/c1-14(16-5-3-4-6-18(16)29-13-19(22)23)25-20-8-10-28-21(26-20)17(11-24-28)15-7-9-27(2)12-15/h3-12,14,19H,13H2,1-2H3,(H,25,26)
InChIKeyAVJYYBQVMUQPSG-UHFFFAOYSA-N
MW397.43 g/mol
LogP4.55
Rot. Bonds7

About N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine

N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (PubChem CID 165066506) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.

Molecular Properties

Compound NameN-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
PubChem CID165066506
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC NameN-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
SMILESCC(Nc1ccn2ncc(-c3ccn(C)c3)c2n1)c1ccccc1OCC(F)F
InChIInChI=1S/C21H21F2N5O/c1-14(16-5-3-4-6-18(16)29-13-19(22)23)25-20-8-10-28-21(26-20)17(11-24-28)15-7-9-27(2)12-15/h3-12,14,19H,13H2,1-2H3,(H,25,26)
InChIKeyAVJYYBQVMUQPSG-UHFFFAOYSA-N
XLogP4.55
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine;N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1H-pyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165066504
N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 164786297
N-[1-[2-(2,2-difluoroethoxy)-5-fluorophenyl]ethyl]-3-iodopyrazolo[1,5-a]pyrimidin-5-amine
CID 155135728
N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-(1-propan-2-ylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 165037245
N-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethyl]-3-[1-[fluoro(phosphanyl)methyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 170260329
2-[4-[5-[1-[5-fluoro-2-(2-fluoroethoxy)phenyl]ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]ethanol
CID 155126803
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
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
3-(1-cyclopropylpyrazol-4-yl)-N-[1-[2-(3,3-difluoropropyl)-5-fluorophenyl]ethyl]pyrazolo[1,5-a]pyrimidin-5-amine
CID 155135646
2-[4-fluoro-2-[1-[(3-iodopyrazolo[1,5-a]pyrimidin-5-yl)amino]ethyl]phenoxy]ethanol
CID 163625527
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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The IUPAC name of N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine (CID 165066506) is N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine.
What is the SMILES notation for N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The canonical SMILES for N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is CC(Nc1ccn2ncc(-c3ccn(C)c3)c2n1)c1ccccc1OCC(F)F.
What is the InChIKey of N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
The InChIKey is AVJYYBQVMUQPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-14(16-5-3-4-6-18(16)29-13-19(22)23)25-20-8-10-28-21(26-20)17(11-24-28)15-7-9-27(2)12-15/h3-12,14,19H,13H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine?
N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine has a molecular weight of 397.43 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,2-difluoroethoxy)phenyl]ethyl]-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-amine is sourced from PubChem (CID 165066506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).