N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium

C45H31Cl2F2N10O6S2+ — CID 170772495

About N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium

N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium (PubChem CID 170772495) has the molecular formula C45H31Cl2F2N10O6S2+ and a molecular weight of 980.84 g/mol. Its IUPAC name is N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium.

Molecular Properties

• Compound Name: N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium
• PubChem CID: 170772495
• Molecular Formula: C45H31Cl2F2N10O6S2+
• Molecular Weight: 980.84 g/mol
• Exact Mass: 979.12
• IUPAC Name: N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc(C)c2)c(=O)n3CCC#[N+]c2ncc(-n3c(=O)c4sc(-c5cc(OC)c(F)cc5Cl)cc4n(CCC#N)c3=O)n3c(C)ncc23)c(Cl)cc1F
• InChI: InChI=1S/C45H31Cl2F2N10O6S2/c1-22-11-24(19-51-18-22)58-42(60)39-31(16-36(66-39)25-12-34(64-3)29(48)14-27(25)46)56(44(58)62)10-6-8-52-41-33-20-53-23(2)57(33)38(21-54-41)59-43(61)40-32(55(45(59)63)9-5-7-50)17-37(67-40)26-13-35(65-4)30(49)15-28(26)47/h11-21H,5-6,9-10H2,1-4H3/q+1
• InChIKey: XNFVNDHAWYXNDD-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 177.69 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.84
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

The IUPAC name of N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium (CID 170772495) is N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium.

What is the SMILES notation for N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

The canonical SMILES for N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc(C)c2)c(=O)n3CCC#[N+]c2ncc(-n3c(=O)c4sc(-c5cc(OC)c(F)cc5Cl)cc4n(CCC#N)c3=O)n3c(C)ncc23)c(Cl)cc1F.

What is the InChIKey of N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

The InChIKey is XNFVNDHAWYXNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31Cl2F2N10O6S2/c1-22-11-24(19-51-18-22)58-42(60)39-31(16-36(66-39)25-12-34(64-3)29(48)14-27(25)46)56(44(58)62)10-6-8-52-41-33-20-53-23(2)57(33)38(21-54-41)59-43(61)40-32(55(45(59)63)9-5-7-50)17-37(67-40)26-13-35(65-4)30(49)15-28(26)47/h11-21H,5-6,9-10H2,1-4H3/q+1.

What are the key properties of N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium has a molecular weight of 980.84 g/mol, XLogP of 8.70, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-3-methylimidazo[1,5-a]pyrazin-8-yl]-3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-methyl-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium is sourced from PubChem (CID 170772495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).