N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide

C31H42FIN6O6S — CID 145319849

About N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide

N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide (PubChem CID 145319849) has the molecular formula C31H42FIN6O6S and a molecular weight of 772.68 g/mol. Its IUPAC name is N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide
• PubChem CID: 145319849
• Molecular Formula: C31H42FIN6O6S
• Molecular Weight: 772.68 g/mol
• Exact Mass: 772.19
• IUPAC Name: N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide
• SMILES: CC(=O)CO.I.[H]/N=C/C=N\Nc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)NC1CCCCC1)c(=O)n2CCc1cc(F)ccc1OC
• InChI: InChI=1S/C28H35FN6O4S.C3H6O2.HI/c1-17-22-24(36)35(28(2,3)26(37)32-20-8-6-5-7-9-20)27(38)34(25(22)40-23(17)33-31-14-13-30)15-12-18-16-19(29)10-11-21(18)39-4;1-3(5)2-4;/h10-11,13-14,16,20,30,33H,5-9,12,15H2,1-4H3,(H,32,37);4H,2H2,1H3;1H/b30-13+,31-14-
• InChIKey: LUPLJXFSSRHNDW-MBHRDVEFSA-N
• XLogP: 4.34
• TPSA: 167.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.68
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide?

The IUPAC name of N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide (CID 145319849) is N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide.

What is the SMILES notation for N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide?

The canonical SMILES for N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide is CC(=O)CO.I.[H]/N=C/C=N\Nc1sc2c(c1C)c(=O)n(C(C)(C)C(=O)NC1CCCCC1)c(=O)n2CCc1cc(F)ccc1OC.

What is the InChIKey of N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide?

The InChIKey is LUPLJXFSSRHNDW-MBHRDVEFSA-N. The full InChI is InChI=1S/C28H35FN6O4S.C3H6O2.HI/c1-17-22-24(36)35(28(2,3)26(37)32-20-8-6-5-7-9-20)27(38)34(25(22)40-23(17)33-31-14-13-30)15-12-18-16-19(29)10-11-21(18)39-4;1-3(5)2-4;/h10-11,13-14,16,20,30,33H,5-9,12,15H2,1-4H3,(H,32,37);4H,2H2,1H3;1H/b30-13+,31-14-;;.

What are the key properties of N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide?

N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide has a molecular weight of 772.68 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-6-[(2Z)-2-(2-iminoethylidene)hydrazinyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]-2-methylpropanamide;1-hydroxypropan-2-one;hydroiodide is sourced from PubChem (CID 145319849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).