6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile

C18H16N6S — CID 146079895

IUPAC6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3CN(c4ncnc5ccsc45)CC3C2)nc1
InChIInChI=1S/C18H16N6S/c19-5-12-1-2-16(20-6-12)23-7-13-9-24(10-14(13)8-23)18-17-15(3-4-25-17)21-11-22-18/h1-4,6,11,13-14H,7-10H2
InChIKeyVJCZIIWCUWVZMW-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.53
Rot. Bonds2

About 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile

6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile (PubChem CID 146079895) has the molecular formula C18H16N6S and a molecular weight of 348.44 g/mol. Its IUPAC name is 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
PubChem CID146079895
Molecular FormulaC18H16N6S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2CC3CN(c4ncnc5ccsc45)CC3C2)nc1
InChIInChI=1S/C18H16N6S/c19-5-12-1-2-16(20-6-12)23-7-13-9-24(10-14(13)8-23)18-17-15(3-4-25-17)21-11-22-18/h1-4,6,11,13-14H,7-10H2
InChIKeyVJCZIIWCUWVZMW-UHFFFAOYSA-N
XLogP2.53
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile with MolForge

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Related Compounds

6-(5-pyridin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile
CID 163351951
6-[5-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 146074598
1-thieno[3,2-d]pyrimidin-4-ylazetidin-3-amine;dihydrochloride
CID 146077996
6-[5-(3-fluoro-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 163348113
6-[5-(9-ethylpurin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]pyridine-3-carbonitrile
CID 155980586
2,6-dimethyl-4-thieno[3,2-d]pyrimidin-4-ylmorpholine
CID 2807675
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783787
4-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]thieno[3,2-d]pyrimidine
CID 35783789
6-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]pyridine-3-carbonitrile
CID 126891739
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)thieno[3,2-d]pyrimidine
CID 24607532
4-[4-(2-chloroethyl)piperazin-1-yl]thieno[3,2-d]pyrimidine
CID 63392635
2-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propanenitrile
CID 60702030

Frequently Asked Questions

What is the IUPAC name of 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile?
The IUPAC name of 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile (CID 146079895) is 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile is N#Cc1ccc(N2CC3CN(c4ncnc5ccsc45)CC3C2)nc1.
What is the InChIKey of 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile?
The InChIKey is VJCZIIWCUWVZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6S/c19-5-12-1-2-16(20-6-12)23-7-13-9-24(10-14(13)8-23)18-17-15(3-4-25-17)21-11-22-18/h1-4,6,11,13-14H,7-10H2.
What are the key properties of 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile?
6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile has a molecular weight of 348.44 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-thieno[3,2-d]pyrimidin-4-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)pyridine-3-carbonitrile is sourced from PubChem (CID 146079895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).