1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one

C24H23F2N7O2 — CID 58268966

IUPAC1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCCN2CCCC2=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C24H23F2N7O2/c1-15(17-6-5-16(25)12-19(17)26)29-21-13-20(18-14-28-33-9-3-7-27-23(18)33)30-24(31-21)35-11-10-32-8-2-4-22(32)34/h3,5-7,9,12-15H,2,4,8,10-11H2,1H3,(H,29,30,31)/t15-/m0/s1
InChIKeyWELPAVMSRXXMTJ-HNNXBMFYSA-N
MW479.49 g/mol
LogP3.64
Rot. Bonds8

About 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one

1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 58268966) has the molecular formula C24H23F2N7O2 and a molecular weight of 479.49 g/mol. Its IUPAC name is 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one
PubChem CID58268966
Molecular FormulaC24H23F2N7O2
Molecular Weight479.49 g/mol
Exact Mass479.19
IUPAC Name1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCCN2CCCC2=O)n1)c1ccc(F)cc1F
InChIInChI=1S/C24H23F2N7O2/c1-15(17-6-5-16(25)12-19(17)26)29-21-13-20(18-14-28-33-9-3-7-27-23(18)33)30-24(31-21)35-11-10-32-8-2-4-22(32)34/h3,5-7,9,12-15H,2,4,8,10-11H2,1H3,(H,29,30,31)/t15-/m0/s1
InChIKeyWELPAVMSRXXMTJ-HNNXBMFYSA-N
XLogP3.64
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(3-methoxy-3-methylbutoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 158131364
2-[2-(tert-butylamino)ethoxy]-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 158779463
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-prop-2-enoxyethoxy)-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58268942
2-(cyclopentylmethoxy)-N-[(1S)-1-(2,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 58269046
N-[1-(2,4-difluorophenyl)ethyl]-2-methylsulfanyl-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine
CID 67152323
N-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]-2-morpholin-4-ylacetamide;molecular hydrogen
CID 161161230
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methylsulfanylethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268929
3-[6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-(2-methoxyethoxy)pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58269000
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-4-amine;molecular hydrogen
CID 160903209
3-[2-(4-ethenoxybutoxy)-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268918
3-[2-[3-(dimethylamino)propoxy]-6-[[(1S)-1-(4-fluorophenyl)ethyl]amino]pyrimidin-4-yl]pyrazolo[1,5-a]pyrimidin-2-amine
CID 58268911
4-(4-fluoro-2-methylphenyl)-2-[2-(2-oxopyrrolidin-1-yl)ethoxy]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 24875661

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one (CID 58268966) is 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one is C[C@H](Nc1cc(-c2cnn3cccnc23)nc(OCCN2CCCC2=O)n1)c1ccc(F)cc1F.
What is the InChIKey of 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is WELPAVMSRXXMTJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23F2N7O2/c1-15(17-6-5-16(25)12-19(17)26)29-21-13-20(18-14-28-33-9-3-7-27-23(18)33)30-24(31-21)35-11-10-32-8-2-4-22(32)34/h3,5-7,9,12-15H,2,4,8,10-11H2,1H3,(H,29,30,31)/t15-/m0/s1.
What are the key properties of 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one?
1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 479.49 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-6-pyrazolo[1,5-a]pyrimidin-3-ylpyrimidin-2-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 58268966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).