3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine

C20H17F2N5O2S — CID 58268910

IUPAC3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine
SMILESC[C@H](Cc1cc(-c2cnn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C20H17F2N5O2S/c1-12(15-5-4-13(21)9-17(15)22)8-14-10-18(26-20(25-14)30(2,28)29)16-11-24-27-7-3-6-23-19(16)27/h3-7,9-12H,8H2,1-2H3/t12-/m1/s1
InChIKeyVRRKAKOCXBFBQG-GFCCVEGCSA-N
MW429.45 g/mol
LogP3.21
Rot. Bonds5

About 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine

3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 58268910) has the molecular formula C20H17F2N5O2S and a molecular weight of 429.45 g/mol. Its IUPAC name is 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID58268910
Molecular FormulaC20H17F2N5O2S
Molecular Weight429.45 g/mol
Exact Mass429.11
IUPAC Name3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine
SMILESC[C@H](Cc1cc(-c2cnn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C20H17F2N5O2S/c1-12(15-5-4-13(21)9-17(15)22)8-14-10-18(26-20(25-14)30(2,28)29)16-11-24-27-7-3-6-23-19(16)27/h3-7,9-12H,8H2,1-2H3/t12-/m1/s1
InChIKeyVRRKAKOCXBFBQG-GFCCVEGCSA-N
XLogP3.21
TPSA90.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-Cyclopropyl-2-(1-((2-fluorophenyl)methyl)-1H-pyrazolo(3,4-b)pyridin-3-yl)-4-pyrimidinamine
CID 9798973
3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10042950
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
4-[6-(4-Methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine
CID 5329456
Pyrazolo[1,5-a]pyrimidine, 3-phenyl-6-(4-pyridinyl)-
CID 5329460
2-{3-Phenylpyrazolo[1,5-a]pyrimidin-6-yl}pyridine
CID 5329461
Pyrazolo[1,5-a]pyrimidine, 3-(4-fluorophenyl)-6-(4-pyridinyl)-
CID 5329462
4-[3-(Cyclohex-1-en-1-yl)pyrazolo[1,5-a]pyrimidin-6-yl]pyridine
CID 5329474
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
(R)-3-(6-(1-(4-fluorophenyl)butylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159000
(R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159001

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine (CID 58268910) is 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine is C[C@H](Cc1cc(-c2cnn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F.
What is the InChIKey of 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is VRRKAKOCXBFBQG-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H17F2N5O2S/c1-12(15-5-4-13(21)9-17(15)22)8-14-10-18(26-20(25-14)30(2,28)29)16-11-24-27-7-3-6-23-19(16)27/h3-7,9-12H,8H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine?
3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 429.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 58268910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).