(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one

C17H22F2N4O — CID 178126527

IUPAC(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1C[C@H](F)C[C@@H]1C
InChIInChI=1S/C17H22F2N4O/c1-10-3-12(18)5-23(10)15(24)11(2)22-14-4-13(20-9-21-14)16-6-17(19,7-16)8-16/h4,9-12H,3,5-8H2,1-2H3,(H,20,21,22)/t10-,11+,12+,16?,17?/m0/s1
InChIKeyKXQMKKUVLYNRRG-GSJYNZTBSA-N
MW336.39 g/mol
LogP2.38
Rot. Bonds4

About (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one

(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 178126527) has the molecular formula C17H22F2N4O and a molecular weight of 336.39 g/mol. Its IUPAC name is (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one
PubChem CID178126527
Molecular FormulaC17H22F2N4O
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one
SMILESC[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1C[C@H](F)C[C@@H]1C
InChIInChI=1S/C17H22F2N4O/c1-10-3-12(18)5-23(10)15(24)11(2)22-14-4-13(20-9-21-14)16-6-17(19,7-16)8-16/h4,9-12H,3,5-8H2,1-2H3,(H,20,21,22)/t10-,11+,12+,16?,17?/m0/s1
InChIKeyKXQMKKUVLYNRRG-GSJYNZTBSA-N
XLogP2.38
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-(2,2-Dimethylpropyl)-4-{[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-YL]amino}pyrrolidin-2-one
CID 56917213
[4-[6-Propan-2-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]-pyrrolidin-1-ylmethanone
CID 56885882
6-cyclopropyl-N-{rel-(3R,4S)-1-[(methylamino)acetyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine dihydrochloride
CID 72877336
4-{[6-(cis-3-aminocyclobutyl)pyrimidin-4-yl]amino}-N,N-dimethylbutanamide
CID 91769461
N-{trans-3-[6-(methylamino)pyrimidin-4-yl]cyclobutyl}-2-(4-methylpiperidin-1-yl)acetamide
CID 91798280
6-tert-butyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 126546263
2-[6-[[6-(Trifluoromethyl)pyrimidin-4-yl]methyl]-2-azaspiro[3.3]heptane-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 168204705
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126448
(2R)-2-[[6-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126514
(2R)-1-(5-azaspiro[2.4]heptan-5-yl)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]propan-1-one
CID 178126571
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
CID 178126589
(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126594

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one (CID 178126527) is (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one is C[C@@H](Nc1cc(C23CC(F)(C2)C3)ncn1)C(=O)N1C[C@H](F)C[C@@H]1C.
What is the InChIKey of (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is KXQMKKUVLYNRRG-GSJYNZTBSA-N. The full InChI is InChI=1S/C17H22F2N4O/c1-10-3-12(18)5-23(10)15(24)11(2)22-14-4-13(20-9-21-14)16-6-17(19,7-16)8-16/h4,9-12H,3,5-8H2,1-2H3,(H,20,21,22)/t10-,11+,12+,16?,17?/m0/s1.
What are the key properties of (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one?
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 336.39 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 178126527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).