1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one

C19H28N4OS — CID 70717074

IUPAC1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CC[C@H]2CN(c3nccc(C4CCCC4)n3)C[C@H]21
InChIInChI=1S/C19H28N4OS/c1-25-11-8-18(24)23-10-7-15-12-22(13-17(15)23)19-20-9-6-16(21-19)14-4-2-3-5-14/h6,9,14-15,17H,2-5,7-8,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyAWORLXULZDEIFL-DOTOQJQBSA-N
MW360.53 g/mol
LogP2.92
Rot. Bonds5

About 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one

1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 70717074) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID70717074
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CC[C@H]2CN(c3nccc(C4CCCC4)n3)C[C@H]21
InChIInChI=1S/C19H28N4OS/c1-25-11-8-18(24)23-10-7-15-12-22(13-17(15)23)19-20-9-6-16(21-19)14-4-2-3-5-14/h6,9,14-15,17H,2-5,7-8,10-13H2,1H3/t15-,17+/m0/s1
InChIKeyAWORLXULZDEIFL-DOTOQJQBSA-N
XLogP2.92
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one (CID 70717074) is 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CC[C@H]2CN(c3nccc(C4CCCC4)n3)C[C@H]21.
What is the InChIKey of 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is AWORLXULZDEIFL-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-25-11-8-18(24)23-10-7-15-12-22(13-17(15)23)19-20-9-6-16(21-19)14-4-2-3-5-14/h6,9,14-15,17H,2-5,7-8,10-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one?
1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 360.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aS)-5-(4-cyclopentylpyrimidin-2-yl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 70717074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).