3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane

C47H51F4N11O4S — CID 162207725

IUPAC3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane
SMILESC.C.C[C@H](Cc1cc(-c2cnn3cccnc23)nc(OCCN2CCOCC2)n1)c1ccc(F)cc1F.C[C@H](Cc1cc(-c2cnn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C25H26F2N6O2.C20H17F2N5O2S.2CH4/c1-17(20-4-3-18(26)14-22(20)27)13-19-15-23(21-16-29-33-6-2-5-28-24(21)33)31-25(30-19)35-12-9-32-7-10-34-11-8-32;1-12(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;;/h2-6,14-17H,7-13H2,1H3;3-7,9-12H,8H2,1-2H3;2*1H4/t17-;12-;;/m11../s1
InChIKeyZSKSIEQUSUBVPZ-SEAZJEIFSA-N
MW942.06 g/mol
LogP8.01
Rot. Bonds13

About 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane

3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane (PubChem CID 162207725) has the molecular formula C47H51F4N11O4S and a molecular weight of 942.06 g/mol. Its IUPAC name is 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane.

Molecular Properties

Compound Name3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane
PubChem CID162207725
Molecular FormulaC47H51F4N11O4S
Molecular Weight942.06 g/mol
Exact Mass941.38
IUPAC Name3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane
SMILESC.C.C[C@H](Cc1cc(-c2cnn3cccnc23)nc(OCCN2CCOCC2)n1)c1ccc(F)cc1F.C[C@H](Cc1cc(-c2cnn3cccnc23)nc(S(C)(=O)=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C25H26F2N6O2.C20H17F2N5O2S.2CH4/c1-17(20-4-3-18(26)14-22(20)27)13-19-15-23(21-16-29-33-6-2-5-28-24(21)33)31-25(30-19)35-12-9-32-7-10-34-11-8-32;1-12(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;;/h2-6,14-17H,7-13H2,1H3;3-7,9-12H,8H2,1-2H3;2*1H4/t17-;12-;;/m11../s1
InChIKeyZSKSIEQUSUBVPZ-SEAZJEIFSA-N
XLogP8.01
TPSA167.78 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.06
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane with MolForge

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Related Compounds

(S)-4-(5-(3-fluoro-4-(morpholinomethyl)phenyl)pyrimidin-2-yl)-2-((6-(1-methyl-1H-pyrazol-4-yl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)morpholine
CID 73505782
4-[5-[3-Fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
CID 118364827
US20240018151, Example 2
CID 163266542
US20240018151, Example 9
CID 163266559
US20240018151, Example 8
CID 163266639
US20240018151, Example 10
CID 163266601
4-[5-[3-(5-Fluoro-3-pyridinyl)pyrazol-1-yl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168921856
4-[5-[5-(3-Fluorophenyl)pyrazol-1-yl]-2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl]morpholine
CID 168922019
1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-(6-morpholin-4-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]propan-2-ol
CID 10283440
1-[5-methylsulfonyl-3-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-3-[4-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]propan-2-ol
CID 10305670
3-[4-Methyl-2-[4-methyl-5-[6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-3-yl]pyrimidin-2-yl]sulfonylpyrimidin-5-yl]-6-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine
CID 21076974
2-(3-(2,4-Difluorophenyl)-4-(3-isopropyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1H-pyrazol-1-yl)ethyl methanesulfonate
CID 57929849

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;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane?
The IUPAC name of 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane (CID 162207725) is 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane.
What is the SMILES notation for 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane?
The canonical SMILES for 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane is C.C.C[C@H](Cc1cc(-c2cnn3cccnc23)nc(OCCN2CCOCC2)n1)c1ccc(F)cc1F.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;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane?
The InChIKey is ZSKSIEQUSUBVPZ-SEAZJEIFSA-N. The full InChI is InChI=1S/C25H26F2N6O2.C20H17F2N5O2S.2CH4/c1-17(20-4-3-18(26)14-22(20)27)13-19-15-23(21-16-29-33-6-2-5-28-24(21)33)31-25(30-19)35-12-9-32-7-10-34-11-8-32;1-12(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;;/h2-6,14-17H,7-13H2,1H3;3-7,9-12H,8H2,1-2H3;2*1H4/t17-;12-;;/m11../s1.
What are the key properties of 3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane?
3-[6-[(2R)-2-(2,4-difluorophenyl)propyl]-2-methylsulfonylpyrimidin-4-yl]pyrazolo[1,5-a]pyrimidine;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane has a molecular weight of 942.06 g/mol, XLogP of 8.01, 13 rotatable bonds, 0 hydrogen bond donors, and 15 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;4-[2-[4-[(2R)-2-(2,4-difluorophenyl)propyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]morpholine;methane is sourced from PubChem (CID 162207725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).