[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

C16H17N7OS — CID 155798968

IUPAC[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESCn1cnc2c(N3CC4CN(C(=O)c5cscn5)CC4C3)ncnc21
InChIInChI=1S/C16H17N7OS/c1-21-8-19-13-14(21)17-7-18-15(13)22-2-10-4-23(5-11(10)3-22)16(24)12-6-25-9-20-12/h6-11H,2-5H2,1H3
InChIKeyWLYXPPSXAHLJEN-UHFFFAOYSA-N
MW355.43 g/mol
LogP1.03
Rot. Bonds2

About [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone

[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 155798968) has the molecular formula C16H17N7OS and a molecular weight of 355.43 g/mol. Its IUPAC name is [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID155798968
Molecular FormulaC16H17N7OS
Molecular Weight355.43 g/mol
Exact Mass355.12
IUPAC Name[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
SMILESCn1cnc2c(N3CC4CN(C(=O)c5cscn5)CC4C3)ncnc21
InChIInChI=1S/C16H17N7OS/c1-21-8-19-13-14(21)17-7-18-15(13)22-2-10-4-23(5-11(10)3-22)16(24)12-6-25-9-20-12/h6-11H,2-5H2,1H3
InChIKeyWLYXPPSXAHLJEN-UHFFFAOYSA-N
XLogP1.03
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[2-(6-tert-butylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 126932335
[(3aR,6aS)-2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97402070
(3,4-dimethoxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 103533846
[(3aR,6aS)-2-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97386153
(3,5-dimethylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038082
[1-(9-methylpurin-6-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163351886
(2,6-dimethylmorpholin-4-yl)-(1,3-thiazol-4-yl)methanone
CID 63037738
1,3-thiazol-4-yl-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 154830813
2-[(3R,5S)-3,5-dimethyl-4-(9-methylpurin-6-yl)piperazin-1-yl]acetic acid;hydrochloride
CID 131725227
(3-ethyl-4-hydroxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 130914065
(2,4-dimethyl-1,3-thiazol-5-yl)-[2-[9-(2-methoxyethyl)purin-6-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 155799377
[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110

Frequently Asked Questions

What is the IUPAC name of [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone (CID 155798968) is [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is Cn1cnc2c(N3CC4CN(C(=O)c5cscn5)CC4C3)ncnc21.
What is the InChIKey of [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is WLYXPPSXAHLJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7OS/c1-21-8-19-13-14(21)17-7-18-15(13)22-2-10-4-23(5-11(10)3-22)16(24)12-6-25-9-20-12/h6-11H,2-5H2,1H3.
What are the key properties of [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone?
[2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 355.43 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-methylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 155798968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).