2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile

C48H36F2N14O4S2 — CID 170772442

About 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile

2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile (PubChem CID 170772442) has the molecular formula C48H36F2N14O4S2 and a molecular weight of 975.04 g/mol. Its IUPAC name is 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile
• PubChem CID: 170772442
• Molecular Formula: C48H36F2N14O4S2
• Molecular Weight: 975.04 g/mol
• Exact Mass: 974.25
• IUPAC Name: 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile
• SMILES: C=N/C=C(C(=N\C)\C(C)=C/N)/n1c(=O)c2sc(-c3cc(F)c(C)cc3C#N)cc2n(CCC#N)c1=O.Cn1ncc2cncc(-n3c(=O)c4sc(-c5ccc(F)cc5C#N)cc4n(CCC#N)c3=O)c21
• InChI: InChI=1S/C25H22FN7O2S.C23H14FN7O2S/c1-14-8-16(12-29)17(9-18(14)26)21-10-19-23(36-21)24(34)33(25(35)32(19)7-5-6-27)20(13-30-3)22(31-4)15(2)11-28;1-29-20-14(11-28-29)10-27-12-18(20)31-22(32)21-17(30(23(31)33)6-2-5-25)8-19(34-21)16-4-3-15(24)7-13(16)9-26/h8-11,13H,3,5,7,28H2,1-2,4H3;3-4,7-8,10-12H,2,6H2,1H3/b15-11-,20-13+,31-22+
• InChIKey: ZLQPZHVTRWRFFK-ZMORXVCVSA-N
• XLogP: 6.64
• TPSA: 264.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.04
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile?

The IUPAC name of 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile (CID 170772442) is 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile.

What is the SMILES notation for 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile?

The canonical SMILES for 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile is C=N/C=C(C(=N\C)\C(C)=C/N)/n1c(=O)c2sc(-c3cc(F)c(C)cc3C#N)cc2n(CCC#N)c1=O.Cn1ncc2cncc(-n3c(=O)c4sc(-c5ccc(F)cc5C#N)cc4n(CCC#N)c3=O)c21.

What is the InChIKey of 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile?

The InChIKey is ZLQPZHVTRWRFFK-ZMORXVCVSA-N. The full InChI is InChI=1S/C25H22FN7O2S.C23H14FN7O2S/c1-14-8-16(12-29)17(9-18(14)26)21-10-19-23(36-21)24(34)33(25(35)32(19)7-5-6-27)20(13-30-3)22(31-4)15(2)11-28;1-29-20-14(11-28-29)10-27-12-18(20)31-22(32)21-17(30(23(31)33)6-2-5-25)8-19(34-21)16-4-3-15(24)7-13(16)9-26/h8-11,13H,3,5,7,28H2,1-2,4H3;3-4,7-8,10-12H,2,6H2,1H3/b15-11-,20-13+,31-22+;.

What are the key properties of 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile?

2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile has a molecular weight of 975.04 g/mol, XLogP of 6.64, 11 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1E,4Z)-5-amino-4-methyl-1-(methylideneamino)-3-methyliminopenta-1,4-dien-2-yl]-1-(2-cyanoethyl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-4-fluoro-5-methylbenzonitrile;2-[1-(2-cyanoethyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxothieno[3,2-d]pyrimidin-6-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 170772442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).