2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

C26H21FN6O3S — CID 171903025

IUPAC2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5nc(C67CC(F)(C6)C7)n(C)c45)C(=O)C3S2)c1
InChIInChI=1S/C26H21FN6O3S/c1-32-20-17(30-23(32)25-10-26(27,11-25)12-25)8-29-9-18(20)33-22(34)21-16(31-24(33)35)6-19(37-21)15-5-14(36-2)4-3-13(15)7-28/h3-6,8-9,16,21H,10-12H2,1-2H3,(H,31,35)
InChIKeyJQYOJVHSIBGYIE-UHFFFAOYSA-N
MW516.56 g/mol
LogP3.57
Rot. Bonds4

About 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile

2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (PubChem CID 171903025) has the molecular formula C26H21FN6O3S and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
PubChem CID171903025
Molecular FormulaC26H21FN6O3S
Molecular Weight516.56 g/mol
Exact Mass516.14
IUPAC Name2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5nc(C67CC(F)(C6)C7)n(C)c45)C(=O)C3S2)c1
InChIInChI=1S/C26H21FN6O3S/c1-32-20-17(30-23(32)25-10-26(27,11-25)12-25)8-29-9-18(20)33-22(34)21-16(31-24(33)35)6-19(37-21)15-5-14(36-2)4-3-13(15)7-28/h3-6,8-9,16,21H,10-12H2,1-2H3,(H,31,35)
InChIKeyJQYOJVHSIBGYIE-UHFFFAOYSA-N
XLogP3.57
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The IUPAC name of 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile (CID 171903025) is 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is COc1ccc(C#N)c(C2=CC3NC(=O)N(c4cncc5nc(C67CC(F)(C6)C7)n(C)c45)C(=O)C3S2)c1.
What is the InChIKey of 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
The InChIKey is JQYOJVHSIBGYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN6O3S/c1-32-20-17(30-23(32)25-10-26(27,11-25)12-25)8-29-9-18(20)33-22(34)21-16(31-24(33)35)6-19(37-21)15-5-14(36-2)4-3-13(15)7-28/h3-6,8-9,16,21H,10-12H2,1-2H3,(H,31,35).
What are the key properties of 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile?
2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile has a molecular weight of 516.56 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-1-methylimidazo[4,5-c]pyridin-7-yl]-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]-4-methoxybenzonitrile is sourced from PubChem (CID 171903025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).