3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

C21H21F2N7O2S — CID 58269018

IUPAC3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCC(C)[C@@H](Nc1cc(-c2c(N)nn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N7O2S/c1-11(2)18(13-6-5-12(22)9-14(13)23)27-16-10-15(26-21(28-16)33(3,31)32)17-19(24)29-30-8-4-7-25-20(17)30/h4-11,18H,1-3H3,(H2,24,29)(H,26,27,28)/t18-/m1/s1
InChIKeyDCLGYOLJKQMHPM-GOSISDBHSA-N
MW473.51 g/mol
LogP3.26
Rot. Bonds6

About 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine

3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (PubChem CID 58269018) has the molecular formula C21H21F2N7O2S and a molecular weight of 473.51 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.

Molecular Properties

Compound Name3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
PubChem CID58269018
Molecular FormulaC21H21F2N7O2S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Name3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
SMILESCC(C)[C@@H](Nc1cc(-c2c(N)nn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2N7O2S/c1-11(2)18(13-6-5-12(22)9-14(13)23)27-16-10-15(26-21(28-16)33(3,31)32)17-19(24)29-30-8-4-7-25-20(17)30/h4-11,18H,1-3H3,(H2,24,29)(H,26,27,28)/t18-/m1/s1
InChIKeyDCLGYOLJKQMHPM-GOSISDBHSA-N
XLogP3.26
TPSA128.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The IUPAC name of 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine (CID 58269018) is 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine.
What is the SMILES notation for 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The canonical SMILES for 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is CC(C)[C@@H](Nc1cc(-c2c(N)nn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F.
What is the InChIKey of 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
The InChIKey is DCLGYOLJKQMHPM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21F2N7O2S/c1-11(2)18(13-6-5-12(22)9-14(13)23)27-16-10-15(26-21(28-16)33(3,31)32)17-19(24)29-30-8-4-7-25-20(17)30/h4-11,18H,1-3H3,(H2,24,29)(H,26,27,28)/t18-/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine?
3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine has a molecular weight of 473.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-(2,4-difluorophenyl)-2-methylpropyl]amino]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine is sourced from PubChem (CID 58269018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).