3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione

C36H43F4N7O4S — CID 170748880

IUPAC3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(C4CC(COc5cc(F)c6c(=O)[nH]c(CSC7CCN(CC(F)(F)F)CC7)nc6c5)C4)CC3)cc2)C(=O)N1
InChIInChI=1S/C36H43F4N7O4S/c37-28-17-26(18-30-33(28)35(50)43-31(42-30)20-52-27-7-9-45(10-8-27)21-36(38,39)40)51-19-22-15-25(16-22)47-13-11-46(12-14-47)24-3-1-23(2-4-24)41-29-5-6-32(48)44-34(29)49/h1-4,17-18,22,25,27,29,41H,5-16,19-21H2,(H,42,43,50)(H,44,48,49)
InChIKeyFTLFKSWZIFPWGS-UHFFFAOYSA-N
MW745.84 g/mol
LogP4.52
Rot. Bonds11

About 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione

3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 170748880) has the molecular formula C36H43F4N7O4S and a molecular weight of 745.84 g/mol. Its IUPAC name is 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione
PubChem CID170748880
Molecular FormulaC36H43F4N7O4S
Molecular Weight745.84 g/mol
Exact Mass745.30
IUPAC Name3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione
SMILESO=C1CCC(Nc2ccc(N3CCN(C4CC(COc5cc(F)c6c(=O)[nH]c(CSC7CCN(CC(F)(F)F)CC7)nc6c5)C4)CC3)cc2)C(=O)N1
InChIInChI=1S/C36H43F4N7O4S/c37-28-17-26(18-30-33(28)35(50)43-31(42-30)20-52-27-7-9-45(10-8-27)21-36(38,39)40)51-19-22-15-25(16-22)47-13-11-46(12-14-47)24-3-1-23(2-4-24)41-29-5-6-32(48)44-34(29)49/h1-4,17-18,22,25,27,29,41H,5-16,19-21H2,(H,42,43,50)(H,44,48,49)
InChIKeyFTLFKSWZIFPWGS-UHFFFAOYSA-N
XLogP4.52
TPSA122.90 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.84
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The IUPAC name of 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione (CID 170748880) is 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione.
What is the SMILES notation for 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The canonical SMILES for 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione is O=C1CCC(Nc2ccc(N3CCN(C4CC(COc5cc(F)c6c(=O)[nH]c(CSC7CCN(CC(F)(F)F)CC7)nc6c5)C4)CC3)cc2)C(=O)N1.
What is the InChIKey of 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
The InChIKey is FTLFKSWZIFPWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F4N7O4S/c37-28-17-26(18-30-33(28)35(50)43-31(42-30)20-52-27-7-9-45(10-8-27)21-36(38,39)40)51-19-22-15-25(16-22)47-13-11-46(12-14-47)24-3-1-23(2-4-24)41-29-5-6-32(48)44-34(29)49/h1-4,17-18,22,25,27,29,41H,5-16,19-21H2,(H,42,43,50)(H,44,48,49).
What are the key properties of 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione?
3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 745.84 g/mol, XLogP of 4.52, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-[[5-fluoro-4-oxo-2-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfanylmethyl]-3H-quinazolin-7-yl]oxymethyl]cyclobutyl]piperazin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170748880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).