N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine

C23H22F2N6O2 — CID 58268942

IUPACN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
SMILESC=CCOCCOc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2cnn3cccnc23)n1
InChIInChI=1S/C23H22F2N6O2/c1-3-9-32-10-11-33-23-29-20(18-14-27-31-8-4-7-26-22(18)31)13-21(30-23)28-15(2)17-6-5-16(24)12-19(17)25/h3-8,12-15H,1,9-11H2,2H3,(H,28,29,30)/t15-/m0/s1
InChIKeyPJECLBCXIKQVOR-HNNXBMFYSA-N
MW452.47 g/mol
LogP4.22
Rot. Bonds10

About N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine (PubChem CID 58268942) has the molecular formula C23H22F2N6O2 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
PubChem CID58268942
Molecular FormulaC23H22F2N6O2
Molecular Weight452.47 g/mol
Exact Mass452.18
IUPAC NameN-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
SMILESC=CCOCCOc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2cnn3cccnc23)n1
InChIInChI=1S/C23H22F2N6O2/c1-3-9-32-10-11-33-23-29-20(18-14-27-31-8-4-7-26-22(18)31)13-21(30-23)28-15(2)17-6-5-16(24)12-19(17)25/h3-8,12-15H,1,9-11H2,2H3,(H,28,29,30)/t15-/m0/s1
InChIKeyPJECLBCXIKQVOR-HNNXBMFYSA-N
XLogP4.22
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
The IUPAC name of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine (CID 58268942) is N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine.
What is the SMILES notation for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
The canonical SMILES for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine is C=CCOCCOc1nc(N[C@@H](C)c2ccc(F)cc2F)cc(-c2cnn3cccnc23)n1.
What is the InChIKey of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
The InChIKey is PJECLBCXIKQVOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22F2N6O2/c1-3-9-32-10-11-33-23-29-20(18-14-27-31-8-4-7-26-22(18)31)13-21(30-23)28-15(2)17-6-5-16(24)12-19(17)25/h3-8,12-15H,1,9-11H2,2H3,(H,28,29,30)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine?
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine has a molecular weight of 452.47 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 58268942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).