6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine

C9H8ClF2N5 — CID 137363500

IUPAC6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1[nH]nc2nc(Cl)nc(N3CC(F)(F)C3)c12
InChIInChI=1S/C9H8ClF2N5/c1-4-5-6(16-15-4)13-8(10)14-7(5)17-2-9(11,12)3-17/h2-3H2,1H3,(H,13,14,15,16)
InChIKeyAWXYHNXBBITTER-UHFFFAOYSA-N
MW259.65 g/mol
LogP1.77
Rot. Bonds1

About 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine

6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (PubChem CID 137363500) has the molecular formula C9H8ClF2N5 and a molecular weight of 259.65 g/mol. Its IUPAC name is 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
PubChem CID137363500
Molecular FormulaC9H8ClF2N5
Molecular Weight259.65 g/mol
Exact Mass259.04
IUPAC Name6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine
SMILESCc1[nH]nc2nc(Cl)nc(N3CC(F)(F)C3)c12
InChIInChI=1S/C9H8ClF2N5/c1-4-5-6(16-15-4)13-8(10)14-7(5)17-2-9(11,12)3-17/h2-3H2,1H3,(H,13,14,15,16)
InChIKeyAWXYHNXBBITTER-UHFFFAOYSA-N
XLogP1.77
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine with MolForge

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Related Compounds

3-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 219854
4-chloro-3-methyl-6-propan-2-yl-2H-pyrazolo[3,4-d]pyrimidine
CID 82394736
4,6-Bis(chlorodifluoromethyl)-3-methyl-1H-pyrazolo-[3,4-d]-pyrimidine
CID 91927313
3-(trifluoromethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 115022764
3-methyl-6-(4,4,4-trifluorobutyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboximidamide
CID 118142282
1-methyl-4-[(2S)-2-methylpiperazin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-6-amine;hydrochloride
CID 121452568
N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine;dihydrochloride
CID 122445250
N-(3,3-difluoropiperidin-4-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 122445251
N-methyl-3-(trifluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 124033177
3-(difluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 141364758
3-(fluoromethyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 141364794
6-Chloro-1-cyclobutyl-4-(3,3-difluoroazetidin-1-yl)-3-methylpyrazolo[3,4-d]pyrimidine
CID 153526557

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The IUPAC name of 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine (CID 137363500) is 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The canonical SMILES for 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine is Cc1[nH]nc2nc(Cl)nc(N3CC(F)(F)C3)c12.
What is the InChIKey of 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
The InChIKey is AWXYHNXBBITTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF2N5/c1-4-5-6(16-15-4)13-8(10)14-7(5)17-2-9(11,12)3-17/h2-3H2,1H3,(H,13,14,15,16).
What are the key properties of 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine?
6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine has a molecular weight of 259.65 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3,3-difluoroazetidin-1-yl)-3-methyl-2H-pyrazolo[3,4-d]pyrimidine is sourced from PubChem (CID 137363500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).