5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile

C21H18F2N4OS — CID 162600736

IUPAC5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile
SMILESCC1(C)CSc2c1nc(C1CC34CC3(C1)C4(F)F)n(-c1ccc(C#N)nc1)c2=O
InChIInChI=1S/C21H18F2N4OS/c1-18(2)10-29-14-15(18)26-16(11-5-19-9-20(19,6-11)21(19,22)23)27(17(14)28)13-4-3-12(7-24)25-8-13/h3-4,8,11H,5-6,9-10H2,1-2H3
InChIKeyZHVDMEDZQSTHTI-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.79
Rot. Bonds2

About 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile

5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile (PubChem CID 162600736) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile
PubChem CID162600736
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile
SMILESCC1(C)CSc2c1nc(C1CC34CC3(C1)C4(F)F)n(-c1ccc(C#N)nc1)c2=O
InChIInChI=1S/C21H18F2N4OS/c1-18(2)10-29-14-15(18)26-16(11-5-19-9-20(19,6-11)21(19,22)23)27(17(14)28)13-4-3-12(7-24)25-8-13/h3-4,8,11H,5-6,9-10H2,1-2H3
InChIKeyZHVDMEDZQSTHTI-UHFFFAOYSA-N
XLogP3.79
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile with MolForge

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Related Compounds

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CID 69095749
1-(6-cyano-3-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
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1-(6-cyano-3-pyridinyl)-2-methylpyrrolidine-2-carboxylic acid
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5-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)pyridine-2-carbonitrile
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5-(2-methylthiomorpholin-4-yl)pyridine-2-carbonitrile
CID 115680930
5-[(4S)-4-hydroxy-3,3-dimethylpyrrolidin-1-yl]pyridine-2-carbonitrile
CID 125139702
5-(4,4-dimethylazepan-1-yl)pyridine-2-carbonitrile
CID 79839803
5-[5-(4-fluoro-4-methylpiperidine-1-carbonyl)-2-(3-methyl-3-methylsulfonylbut-1-ynyl)pyrrolo[2,3-b]pyridin-1-yl]pyridine-2-carbonitrile
CID 164947910
5-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridine-2-carbonitrile
CID 86783726
5-(3-hydroxy-3-methylpiperidin-1-yl)pyridine-2-carbonitrile
CID 115871405
5-(3,5-dimethylpiperidin-1-yl)pyridine-2-carbonitrile
CID 79839099

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile (CID 162600736) is 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile is CC1(C)CSc2c1nc(C1CC34CC3(C1)C4(F)F)n(-c1ccc(C#N)nc1)c2=O.
What is the InChIKey of 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile?
The InChIKey is ZHVDMEDZQSTHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c1-18(2)10-29-14-15(18)26-16(11-5-19-9-20(19,6-11)21(19,22)23)27(17(14)28)13-4-3-12(7-24)25-8-13/h3-4,8,11H,5-6,9-10H2,1-2H3.
What are the key properties of 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile?
5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile has a molecular weight of 412.47 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6,6-difluoro-3-tricyclo[3.1.1.01,5]heptanyl)-7,7-dimethyl-4-oxo-6H-thieno[3,2-d]pyrimidin-3-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 162600736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).