1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone

C19H25N5O — CID 98753946

IUPAC1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
SMILESO=C(Cc1nc2ncccn2n1)N1CCC[C@@H]1C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H25N5O/c25-18(12-17-21-19-20-6-2-8-24(19)22-17)23-7-1-3-16(23)11-15-10-13-4-5-14(15)9-13/h2,6,8,13-16H,1,3-5,7,9-12H2/t13-,14-,15+,16+/m0/s1
InChIKeyMGYJAAPNFYNGGS-CAOSSQGBSA-N
MW339.44 g/mol
LogP2.48
Rot. Bonds4

About 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone

1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone (PubChem CID 98753946) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
PubChem CID98753946
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone
SMILESO=C(Cc1nc2ncccn2n1)N1CCC[C@@H]1C[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H25N5O/c25-18(12-17-21-19-20-6-2-8-24(19)22-17)23-7-1-3-16(23)11-15-10-13-4-5-14(15)9-13/h2,6,8,13-16H,1,3-5,7,9-12H2/t13-,14-,15+,16+/m0/s1
InChIKeyMGYJAAPNFYNGGS-CAOSSQGBSA-N
XLogP2.48
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone?
The IUPAC name of 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone (CID 98753946) is 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone.
What is the SMILES notation for 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone?
The canonical SMILES for 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone is O=C(Cc1nc2ncccn2n1)N1CCC[C@@H]1C[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone?
The InChIKey is MGYJAAPNFYNGGS-CAOSSQGBSA-N. The full InChI is InChI=1S/C19H25N5O/c25-18(12-17-21-19-20-6-2-8-24(19)22-17)23-7-1-3-16(23)11-15-10-13-4-5-14(15)9-13/h2,6,8,13-16H,1,3-5,7,9-12H2/t13-,14-,15+,16+/m0/s1.
What are the key properties of 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone?
1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone has a molecular weight of 339.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methyl]pyrrolidin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethanone is sourced from PubChem (CID 98753946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).