[(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone

C17H18N4O2 — CID 164631126

IUPAC[(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone
SMILESO=C(c1ccnc(-c2ccccn2)n1)N1CC[C@H]2CC[C@H](O)[C@H]21
InChIInChI=1S/C17H18N4O2/c22-14-5-4-11-7-10-21(15(11)14)17(23)13-6-9-19-16(20-13)12-3-1-2-8-18-12/h1-3,6,8-9,11,14-15,22H,4-5,7,10H2/t11-,14+,15+/m1/s1
InChIKeyJLOLAJHRGLPJOD-UGFHNGPFSA-N
MW310.36 g/mol
LogP1.52
Rot. Bonds2

About [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone

[(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone (PubChem CID 164631126) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone
PubChem CID164631126
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name[(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone
SMILESO=C(c1ccnc(-c2ccccn2)n1)N1CC[C@H]2CC[C@H](O)[C@H]21
InChIInChI=1S/C17H18N4O2/c22-14-5-4-11-7-10-21(15(11)14)17(23)13-6-9-19-16(20-13)12-3-1-2-8-18-12/h1-3,6,8-9,11,14-15,22H,4-5,7,10H2/t11-,14+,15+/m1/s1
InChIKeyJLOLAJHRGLPJOD-UGFHNGPFSA-N
XLogP1.52
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone with MolForge

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Related Compounds

(3a-amino-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)-(2-pyridin-2-ylpyrimidin-4-yl)methanone
CID 138010842
(3-hydroxypiperidin-1-yl)-(2-phenylpyrimidin-4-yl)methanone
CID 170207899
[4-(2-methoxyethoxy)phenyl]-[(2S)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 124961803
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;osmium;bis(2-pyridin-2-ylpyridine)
CID 162025014
4-[(2R)-1-cyclopentylpyrrolidin-2-yl]-2-pyridin-2-ylpyrimidine
CID 95816040
(4-methylpiperidin-1-yl)-(6-pyridin-2-yl-3-pyridinyl)methanone
CID 110681807
[3-(pyridin-3-ylmethylamino)phenyl]-[(2R)-2-(2-pyridin-2-ylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 124956459
5-bromo-2-pyridin-2-ylpyrimidine-4-carboxylic acid
CID 82168679
(1-methylpyrazol-3-yl)-[(3S)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92567101
pyridin-2-yl-[(3R)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92577676
(2,4-dimethylpiperazin-1-yl)-(2-pyridin-2-yl-1,3-thiazol-4-yl)methanone
CID 71877261
tert-butyl 2-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)azetidine-1-carboxylate
CID 121248826

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone (CID 164631126) is [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone is O=C(c1ccnc(-c2ccccn2)n1)N1CC[C@H]2CC[C@H](O)[C@H]21.
What is the InChIKey of [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone?
The InChIKey is JLOLAJHRGLPJOD-UGFHNGPFSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-14-5-4-11-7-10-21(15(11)14)17(23)13-6-9-19-16(20-13)12-3-1-2-8-18-12/h1-3,6,8-9,11,14-15,22H,4-5,7,10H2/t11-,14+,15+/m1/s1.
What are the key properties of [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone?
[(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone has a molecular weight of 310.36 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aS)-6-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-(2-pyridin-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 164631126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).