(1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C17H23FN4O2 — CID 146098922

IUPAC(1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1cc(C)nc(N2C[C@@H]3C[C@H]2CN3C(=O)C2(F)CCCC2)n1
InChIInChI=1S/C17H23FN4O2/c1-11-7-14(24-2)20-16(19-11)22-10-12-8-13(22)9-21(12)15(23)17(18)5-3-4-6-17/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyHNCOQLMWEGJIFJ-STQMWFEESA-N
MW334.40 g/mol
LogP1.87
Rot. Bonds3

About (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

(1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 146098922) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Name(1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID146098922
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name(1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1cc(C)nc(N2C[C@@H]3C[C@H]2CN3C(=O)C2(F)CCCC2)n1
InChIInChI=1S/C17H23FN4O2/c1-11-7-14(24-2)20-16(19-11)22-10-12-8-13(22)9-21(12)15(23)17(18)5-3-4-6-17/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyHNCOQLMWEGJIFJ-STQMWFEESA-N
XLogP1.87
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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Related Compounds

1-(4-methoxy-6-methylpyrimidin-2-yl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 3228706
1-(4-Methoxy-6-methyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid sec-butylamide
CID 3228704
1-(4-Methoxy-6-methyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid cyclohexylamide
CID 645094
1-[4-(4-Methoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 53610859
[(2S,4R)-4-fluoro-1-(4-methoxy-6-methylpyrimidin-2-yl)pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 120929169
5-[[4-Methoxy-6-(trifluoromethyl)pyrimidin-2-yl]-methylamino]-1-methylpiperidin-2-one
CID 154789062
[(3S,4R)-3-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-(trifluoromethyl)pyrrolidin-1-yl]-(oxan-3-yl)methanone
CID 154810698
N-cyclohexyl-N-[2-[1-(4-methoxy-6-methylpyrimidin-2-yl)piperidin-3-yl]ethyl]formamide;ethane
CID 143229645
(3R)-N-[(2R)-butan-2-yl]-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436059
(3R)-N-[(2S)-butan-2-yl]-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436060
(3S)-N-[(2R)-butan-2-yl]-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436061
(3S)-N-[(2S)-butan-2-yl]-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 7436062

Frequently Asked Questions

What is the IUPAC name of (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 146098922) is (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COc1cc(C)nc(N2C[C@@H]3C[C@H]2CN3C(=O)C2(F)CCCC2)n1.
What is the InChIKey of (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is HNCOQLMWEGJIFJ-STQMWFEESA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-11-7-14(24-2)20-16(19-11)22-10-12-8-13(22)9-21(12)15(23)17(18)5-3-4-6-17/h7,12-13H,3-6,8-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
(1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 334.40 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluorocyclopentyl)-[(1S,4S)-5-(4-methoxy-6-methylpyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 146098922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).