N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium

C46H29FN15O5S2+ — CID 170773911

About N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium

N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium (PubChem CID 170773911) has the molecular formula C46H29FN15O5S2+ and a molecular weight of 954.97 g/mol. Its IUPAC name is N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium.

Molecular Properties

• Compound Name: N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium
• PubChem CID: 170773911
• Molecular Formula: C46H29FN15O5S2+
• Molecular Weight: 954.97 g/mol
• Exact Mass: 954.19
• IUPAC Name: N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium
• SMILES: COc1cnc(C#N)c(-c2cc3c(s2)c(=O)n(-c2cnc([N+]#CCCn4c(=O)n(-c5cncc6cnn(C)c56)c(=O)c5sc(-c6cc(F)ccc6C#N)cc54)c4cnn(C)c24)c(=O)n3CCC#N)c1
• InChI: InChI=1S/C46H29FN15O5S2/c1-57-38-25(19-55-57)18-51-22-34(38)61-43(63)40-32(14-36(68-40)28-12-26(47)7-6-24(28)16-49)60(46(61)66)11-5-9-52-42-30-21-56-58(2)39(30)35(23-54-42)62-44(64)41-33(59(45(62)65)10-4-8-48)15-37(69-41)29-13-27(67-3)20-53-31(29)17-50/h6-7,12-15,18-23H,4-5,10-11H2,1-3H3/q+1
• InChIKey: ZOFCCFFANHYMML-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 247.27 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.97
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

The IUPAC name of N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium (CID 170773911) is N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium.

What is the SMILES notation for N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

The canonical SMILES for N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium is COc1cnc(C#N)c(-c2cc3c(s2)c(=O)n(-c2cnc([N+]#CCCn4c(=O)n(-c5cncc6cnn(C)c56)c(=O)c5sc(-c6cc(F)ccc6C#N)cc54)c4cnn(C)c24)c(=O)n3CCC#N)c1.

What is the InChIKey of N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

The InChIKey is ZOFCCFFANHYMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29FN15O5S2/c1-57-38-25(19-55-57)18-51-22-34(38)61-43(63)40-32(14-36(68-40)28-12-26(47)7-6-24(28)16-49)60(46(61)66)11-5-9-52-42-30-21-56-58(2)39(30)35(23-54-42)62-44(64)41-33(59(45(62)65)10-4-8-48)15-37(69-41)29-13-27(67-3)20-53-31(29)17-50/h6-7,12-15,18-23H,4-5,10-11H2,1-3H3/q+1.

What are the key properties of N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium?

N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium has a molecular weight of 954.97 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[1-(2-cyanoethyl)-6-(2-cyano-5-methoxy-3-pyridinyl)-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]-1-methylpyrazolo[4,5-c]pyridin-4-yl]-3-[6-(2-cyano-5-fluorophenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-1-yl]propanenitrilium is sourced from PubChem (CID 170773911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).