6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline

C45H48F2N12O8S — CID 166168679

About 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline

6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline (PubChem CID 166168679) has the molecular formula C45H48F2N12O8S and a molecular weight of 955.02 g/mol. Its IUPAC name is 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline.

Molecular Properties

• Compound Name: 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline
• PubChem CID: 166168679
• Molecular Formula: C45H48F2N12O8S
• Molecular Weight: 955.02 g/mol
• Exact Mass: 954.34
• IUPAC Name: 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCN(C(=O)CN6CCC(c7cc(OC)c(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)c(=O)c3c2)c1C#N
• InChI: InChI=1S/C45H48F2N12O8S/c1-4-55(2)68(64,65)54-36-8-6-33(46)42(32(36)22-48)67-29-5-7-35-31(19-29)44(63)59(26-51-35)28-23-49-45(50-24-28)58-17-15-57(16-18-58)41(61)25-56-13-11-27(12-14-56)30-20-39(66-3)38(21-34(30)47)52-37-9-10-40(60)53-43(37)62/h5-8,19-21,23-24,26-27,37,52,54H,4,9-18,25H2,1-3H3,(H,53,60,62)
• InChIKey: VDMKHEDNDACDQA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 237.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.02
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline?

The IUPAC name of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline (CID 166168679) is 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline.

What is the SMILES notation for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline?

The canonical SMILES for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCN(C(=O)CN6CCC(c7cc(OC)c(NC8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)c(=O)c3c2)c1C#N.

What is the InChIKey of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline?

The InChIKey is VDMKHEDNDACDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F2N12O8S/c1-4-55(2)68(64,65)54-36-8-6-33(46)42(32(36)22-48)67-29-5-7-35-31(19-29)44(63)59(26-51-35)28-23-49-45(50-24-28)58-17-15-57(16-18-58)41(61)25-56-13-11-27(12-14-56)30-20-39(66-3)38(21-34(30)47)52-37-9-10-40(60)53-43(37)62/h5-8,19-21,23-24,26-27,37,52,54H,4,9-18,25H2,1-3H3,(H,53,60,62).

What are the key properties of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline?

6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline has a molecular weight of 955.02 g/mol, XLogP of 3.48, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluoro-5-methoxyphenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-4-oxoquinazoline is sourced from PubChem (CID 166168679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).