[(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

C17H22N4O2 — CID 99984455

IUPAC[(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESO=C([C@H]1CC=CCC1)N1Cc2cnc(N3CCOCC3)nc2C1
InChIInChI=1S/C17H22N4O2/c22-16(13-4-2-1-3-5-13)21-11-14-10-18-17(19-15(14)12-21)20-6-8-23-9-7-20/h1-2,10,13H,3-9,11-12H2/t13-/m0/s1
InChIKeyYGBWZOXTPXKKCM-ZDUSSCGKSA-N
MW314.39 g/mol
LogP1.51
Rot. Bonds2

About [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

[(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (PubChem CID 99984455) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
PubChem CID99984455
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name[(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESO=C([C@H]1CC=CCC1)N1Cc2cnc(N3CCOCC3)nc2C1
InChIInChI=1S/C17H22N4O2/c22-16(13-4-2-1-3-5-13)21-11-14-10-18-17(19-15(14)12-21)20-6-8-23-9-7-20/h1-2,10,13H,3-9,11-12H2/t13-/m0/s1
InChIKeyYGBWZOXTPXKKCM-ZDUSSCGKSA-N
XLogP1.51
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The IUPAC name of [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (CID 99984455) is [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is O=C([C@H]1CC=CCC1)N1Cc2cnc(N3CCOCC3)nc2C1.
What is the InChIKey of [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The InChIKey is YGBWZOXTPXKKCM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4O2/c22-16(13-4-2-1-3-5-13)21-11-14-10-18-17(19-15(14)12-21)20-6-8-23-9-7-20/h1-2,10,13H,3-9,11-12H2/t13-/m0/s1.
What are the key properties of [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
[(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone has a molecular weight of 314.39 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-cyclohex-3-en-1-yl]-(2-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 99984455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).