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

C44H46F2N12O8S — CID 166168398

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

6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline (PubChem CID 166168398) has the molecular formula C44H46F2N12O8S and a molecular weight of 940.99 g/mol. Its IUPAC name is 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline.

Molecular Properties

• Compound Name: 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline
• PubChem CID: 166168398
• Molecular Formula: C44H46F2N12O8S
• Molecular Weight: 940.99 g/mol
• Exact Mass: 940.33
• IUPAC Name: 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline
• SMILES: CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)c(=O)c3c2O)c1C#N
• InChI: InChI=1S/C44H46F2N12O8S/c1-3-54(2)67(64,65)53-33-7-6-31(45)41(30(33)21-47)66-36-10-8-34-39(40(36)61)43(63)58(25-50-34)28-22-48-44(49-23-28)57-18-16-56(17-19-57)38(60)24-55-14-12-26(13-15-55)29-5-4-27(20-32(29)46)51-35-9-11-37(59)52-42(35)62/h4-8,10,20,22-23,25-26,35,51,53,61H,3,9,11-19,24H2,1-2H3,(H,52,59,62)/t35-/m0/s1
• InChIKey: ZPCLMRKMYFWDRF-DHUJRADRSA-N
• XLogP: 3.18
• TPSA: 248.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.99
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	4
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-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline?

The IUPAC name of 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline (CID 166168398) is 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline.

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

The canonical SMILES for 6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline is CCN(C)S(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(-c4cnc(N5CCN(C(=O)CN6CCC(c7ccc(N[C@H]8CCC(=O)NC8=O)cc7F)CC6)CC5)nc4)c(=O)c3c2O)c1C#N.

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

The InChIKey is ZPCLMRKMYFWDRF-DHUJRADRSA-N. The full InChI is InChI=1S/C44H46F2N12O8S/c1-3-54(2)67(64,65)53-33-7-6-31(45)41(30(33)21-47)66-36-10-8-34-39(40(36)61)43(63)58(25-50-34)28-22-48-44(49-23-28)57-18-16-56(17-19-57)38(60)24-55-14-12-26(13-15-55)29-5-4-27(20-32(29)46)51-35-9-11-37(59)52-42(35)62/h4-8,10,20,22-23,25-26,35,51,53,61H,3,9,11-19,24H2,1-2H3,(H,52,59,62)/t35-/m0/s1.

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

6-[2-cyano-3-[[ethyl(methyl)sulfamoyl]amino]-6-fluorophenoxy]-3-[2-[4-[2-[4-[4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline has a molecular weight of 940.99 g/mol, XLogP of 3.18, 13 rotatable bonds, 4 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-[[(3S)-2,6-dioxopiperidin-3-yl]amino]-2-fluorophenyl]piperidin-1-yl]acetyl]piperazin-1-yl]pyrimidin-5-yl]-5-hydroxy-4-oxoquinazoline is sourced from PubChem (CID 166168398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).