2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile

C25H20N6O3S — CID 170773926

IUPAC2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESN#CCCn1c(=O)n(-c2cncc(N3CCOCC3)c2)c(=O)c2sc(-c3ccccc3C#N)cc21
InChIInChI=1S/C25H20N6O3S/c26-6-3-7-30-21-13-22(20-5-2-1-4-17(20)14-27)35-23(21)24(32)31(25(30)33)19-12-18(15-28-16-19)29-8-10-34-11-9-29/h1-2,4-5,12-13,15-16H,3,7-11H2
InChIKeyLTOIFPRPMAVLIU-UHFFFAOYSA-N
MW484.54 g/mol
LogP2.90
Rot. Bonds5

About 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile

2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile (PubChem CID 170773926) has the molecular formula C25H20N6O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
PubChem CID170773926
Molecular FormulaC25H20N6O3S
Molecular Weight484.54 g/mol
Exact Mass484.13
IUPAC Name2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESN#CCCn1c(=O)n(-c2cncc(N3CCOCC3)c2)c(=O)c2sc(-c3ccccc3C#N)cc21
InChIInChI=1S/C25H20N6O3S/c26-6-3-7-30-21-13-22(20-5-2-1-4-17(20)14-27)35-23(21)24(32)31(25(30)33)19-12-18(15-28-16-19)29-8-10-34-11-9-29/h1-2,4-5,12-13,15-16H,3,7-11H2
InChIKeyLTOIFPRPMAVLIU-UHFFFAOYSA-N
XLogP2.90
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[1-(2-cyanoethyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 170772823
2-[1-(2-cyanoethyl)-3-[5-(difluoromethyl)-3-pyridinyl]-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile;3-[1-(2-cyanoethyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-methoxypyridine-2-carbonitrile
CID 170772538
3-[6-(2-chlorophenyl)-3-(6-fluoro-5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772404
3-[6-(2-chlorophenyl)-3-isoquinolin-4-yl-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772230
3-[6-(2-chlorophenyl)-2,4-dioxo-3-pyrazin-2-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772228
2-[3-(5-chloro-4-methyl-3-pyridinyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile
CID 170773033
3-[6-(2-chlorophenyl)-3-(5-fluoroisoquinolin-4-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171424770
3-[6-bromo-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772529
3-[6-(2-chlorophenyl)-2,4-dioxo-3-[(4R)-2-oxoazepan-4-yl]thieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 176878693
5-[6-bromo-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-4-methylpyridine-3-carbonitrile
CID 170773070
3-[3-(6-bromoisoquinolin-4-yl)-6-(2-chloro-4-fluorophenyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170772261
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(4,5-dichloro-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile;3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-3-phthalazin-1-ylthieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 170773944

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile (CID 170773926) is 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile is N#CCCn1c(=O)n(-c2cncc(N3CCOCC3)c2)c(=O)c2sc(-c3ccccc3C#N)cc21.
What is the InChIKey of 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is LTOIFPRPMAVLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S/c26-6-3-7-30-21-13-22(20-5-2-1-4-17(20)14-27)35-23(21)24(32)31(25(30)33)19-12-18(15-28-16-19)29-8-10-34-11-9-29/h1-2,4-5,12-13,15-16H,3,7-11H2.
What are the key properties of 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile?
2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 484.54 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyanoethyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 170773926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).