N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide

C47H47F3N10O5S — CID 174316931

About N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide

N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide (PubChem CID 174316931) has the molecular formula C47H47F3N10O5S and a molecular weight of 921.02 g/mol. Its IUPAC name is N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

Molecular Properties

• Compound Name: N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
• PubChem CID: 174316931
• Molecular Formula: C47H47F3N10O5S
• Molecular Weight: 921.02 g/mol
• Exact Mass: 920.34
• IUPAC Name: N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide
• SMILES: Cc1c(F)cc(N2CC(CN3CCN(c4ccc(-n5cnc6ccc(Oc7c(F)ccc(NSN8CCC(F)C8)c7C#N)cc6c5=O)cc4)CC3)C2)cc1CN(C=O)C1CCC(=O)NC1=O
• InChI: InChI=1S/C47H47F3N10O5S/c1-29-31(25-58(28-61)43-10-11-44(62)53-46(43)63)18-35(19-40(29)50)57-23-30(24-57)22-55-14-16-56(17-15-55)33-2-4-34(5-3-33)60-27-52-41-8-6-36(20-37(41)47(60)64)65-45-38(21-51)42(9-7-39(45)49)54-66-59-13-12-32(48)26-59/h2-9,18-20,27-28,30,32,43,54H,10-17,22-26H2,1H3,(H,53,62,63)
• InChIKey: ANIUSBHAHSMVPV-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 159.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.02
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The IUPAC name of N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide (CID 174316931) is N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide.

What is the SMILES notation for N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The canonical SMILES for N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide is Cc1c(F)cc(N2CC(CN3CCN(c4ccc(-n5cnc6ccc(Oc7c(F)ccc(NSN8CCC(F)C8)c7C#N)cc6c5=O)cc4)CC3)C2)cc1CN(C=O)C1CCC(=O)NC1=O.

What is the InChIKey of N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

The InChIKey is ANIUSBHAHSMVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47F3N10O5S/c1-29-31(25-58(28-61)43-10-11-44(62)53-46(43)63)18-35(19-40(29)50)57-23-30(24-57)22-55-14-16-56(17-15-55)33-2-4-34(5-3-33)60-27-52-41-8-6-36(20-37(41)47(60)64)65-45-38(21-51)42(9-7-39(45)49)54-66-59-13-12-32(48)26-59/h2-9,18-20,27-28,30,32,43,54H,10-17,22-26H2,1H3,(H,53,62,63).

What are the key properties of N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide?

N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide has a molecular weight of 921.02 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-[3-[[4-[4-[6-[2-cyano-6-fluoro-3-[(3-fluoropyrrolidin-1-yl)sulfanylamino]phenoxy]-4-oxoquinazolin-3-yl]phenyl]piperazin-1-yl]methyl]azetidin-1-yl]-3-fluoro-2-methylphenyl]methyl]-N-(2,6-dioxopiperidin-3-yl)formamide is sourced from PubChem (CID 174316931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).