N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine

C14H20F2N4O — CID 103082756

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine
SMILESCc1cc2ncc(C(C)NCCOCC(F)F)c(C)n2n1
InChIInChI=1S/C14H20F2N4O/c1-9-6-14-18-7-12(11(3)20(14)19-9)10(2)17-4-5-21-8-13(15)16/h6-7,10,13,17H,4-5,8H2,1-3H3
InChIKeyKPXMEVKJMLAULR-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.28
Rot. Bonds7

About N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine

N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine (PubChem CID 103082756) has the molecular formula C14H20F2N4O and a molecular weight of 298.34 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine
PubChem CID103082756
Molecular FormulaC14H20F2N4O
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine
SMILESCc1cc2ncc(C(C)NCCOCC(F)F)c(C)n2n1
InChIInChI=1S/C14H20F2N4O/c1-9-6-14-18-7-12(11(3)20(14)19-9)10(2)17-4-5-21-8-13(15)16/h6-7,10,13,17H,4-5,8H2,1-3H3
InChIKeyKPXMEVKJMLAULR-UHFFFAOYSA-N
XLogP2.28
TPSA51.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine (CID 103082756) is N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine is Cc1cc2ncc(C(C)NCCOCC(F)F)c(C)n2n1.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine?
The InChIKey is KPXMEVKJMLAULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O/c1-9-6-14-18-7-12(11(3)20(14)19-9)10(2)17-4-5-21-8-13(15)16/h6-7,10,13,17H,4-5,8H2,1-3H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine?
N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine has a molecular weight of 298.34 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-1-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)ethanamine is sourced from PubChem (CID 103082756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).