3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

C25H21ClFN5O4S — CID 170772194

About 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (PubChem CID 170772194) has the molecular formula C25H21ClFN5O4S and a molecular weight of 541.99 g/mol. Its IUPAC name is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• PubChem CID: 170772194
• Molecular Formula: C25H21ClFN5O4S
• Molecular Weight: 541.99 g/mol
• Exact Mass: 541.10
• IUPAC Name: 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc(N4CCOCC4)c2)c(=O)n3CCC#N)c(Cl)cc1F
• InChI: InChI=1S/C25H21ClFN5O4S/c1-35-21-10-17(18(26)11-19(21)27)22-12-20-23(37-22)24(33)32(25(34)31(20)4-2-3-28)16-9-15(13-29-14-16)30-5-7-36-8-6-30/h9-14H,2,4-8H2,1H3
• InChIKey: YYRZRRNVCKKCAB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.99
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The IUPAC name of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile (CID 170772194) is 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile.

What is the SMILES notation for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The canonical SMILES for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc(N4CCOCC4)c2)c(=O)n3CCC#N)c(Cl)cc1F.

What is the InChIKey of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

The InChIKey is YYRZRRNVCKKCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN5O4S/c1-35-21-10-17(18(26)11-19(21)27)22-12-20-23(37-22)24(33)32(25(34)31(20)4-2-3-28)16-9-15(13-29-14-16)30-5-7-36-8-6-30/h9-14H,2,4-8H2,1H3.

What are the key properties of 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile?

3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile has a molecular weight of 541.99 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-morpholin-4-yl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrile is sourced from PubChem (CID 170772194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).