7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane

C35H48F2N6O2S — CID 170749062

IUPAC7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane
SMILESCC.Nc1ccc(N2CC(N3CC(N4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCCCC7)nc6c5)CC4)C3)C2)c(F)c1
InChIInChI=1S/C33H42F2N6O2S.C2H6/c34-27-12-22(36)6-7-30(27)41-17-24(18-41)40-15-23(16-40)39-10-8-21(9-11-39)19-43-25-13-28(35)32-29(14-25)37-31(38-33(32)42)20-44-26-4-2-1-3-5-26;1-2/h6-7,12-14,21,23-24,26H,1-5,8-11,15-20,36H2,(H,37,38,42);1-2H3
InChIKeyLJICBFLXJQDSQJ-UHFFFAOYSA-N
MW654.87 g/mol
LogP6.04
Rot. Bonds9

About 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane

7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane (PubChem CID 170749062) has the molecular formula C35H48F2N6O2S and a molecular weight of 654.87 g/mol. Its IUPAC name is 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane.

Molecular Properties

Compound Name7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane
PubChem CID170749062
Molecular FormulaC35H48F2N6O2S
Molecular Weight654.87 g/mol
Exact Mass654.35
IUPAC Name7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane
SMILESCC.Nc1ccc(N2CC(N3CC(N4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCCCC7)nc6c5)CC4)C3)C2)c(F)c1
InChIInChI=1S/C33H42F2N6O2S.C2H6/c34-27-12-22(36)6-7-30(27)41-17-24(18-41)40-15-23(16-40)39-10-8-21(9-11-39)19-43-25-13-28(35)32-29(14-25)37-31(38-33(32)42)20-44-26-4-2-1-3-5-26;1-2/h6-7,12-14,21,23-24,26H,1-5,8-11,15-20,36H2,(H,37,38,42);1-2H3
InChIKeyLJICBFLXJQDSQJ-UHFFFAOYSA-N
XLogP6.04
TPSA90.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.87
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane with MolForge

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Related Compounds

5-fluoro-2-(oxan-4-ylsulfanylmethyl)-7-[[1-(oxetan-3-yl)piperidin-4-yl]methoxy]-3H-quinazolin-4-one
CID 138697261
3-[3-fluoro-4-[4-[3-[4-[[5-fluoro-7-(oxan-4-ylmethoxy)-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 170777731
ethane;4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748979
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one;ethane
CID 170749282
7-[[1-[2-[4-(4-aminophenoxy)piperidin-1-yl]ethyl]piperidin-4-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749301
7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-[(1-methylpiperidin-4-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 170749178
4-[[5-fluoro-4-oxo-2-(piperidin-4-ylsulfanylmethyl)-3H-quinazolin-7-yl]oxymethyl]piperidine-1-carbaldehyde
CID 170748980
7-[[1-(2,2-difluoroethyl)piperidin-3-yl]methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 138696584
N-[4-[[7-(cyclopropylmethoxy)-5-fluoro-4-oxo-3H-quinazolin-2-yl]methylsulfanyl]cyclohexyl]acetamide
CID 138696756
3-[3-fluoro-4-[4-[3-[4-[2-[[5-fluoro-2-(oxan-4-ylsulfanylmethyl)-4-oxo-3H-quinazolin-7-yl]oxy]ethyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]anilino]piperidine-2,6-dione
CID 170749293
5-fluoro-7-[(3-fluoro-1-methylpiperidin-4-yl)methoxy]-2-[(4-hydroxycyclohexyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 175055462
5-fluoro-7-[2-[1-[1-(4-nitrophenyl)azetidin-3-yl]piperidin-4-yl]ethoxy]-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
CID 170749619

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane?
The IUPAC name of 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane (CID 170749062) is 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane.
What is the SMILES notation for 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane?
The canonical SMILES for 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane is CC.Nc1ccc(N2CC(N3CC(N4CCC(COc5cc(F)c6c(=O)[nH]c(CSC7CCCCC7)nc6c5)CC4)C3)C2)c(F)c1.
What is the InChIKey of 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane?
The InChIKey is LJICBFLXJQDSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F2N6O2S.C2H6/c34-27-12-22(36)6-7-30(27)41-17-24(18-41)40-15-23(16-40)39-10-8-21(9-11-39)19-43-25-13-28(35)32-29(14-25)37-31(38-33(32)42)20-44-26-4-2-1-3-5-26;1-2/h6-7,12-14,21,23-24,26H,1-5,8-11,15-20,36H2,(H,37,38,42);1-2H3.
What are the key properties of 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane?
7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane has a molecular weight of 654.87 g/mol, XLogP of 6.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[1-[1-(4-amino-2-fluorophenyl)azetidin-3-yl]azetidin-3-yl]piperidin-4-yl]methoxy]-2-(cyclohexylsulfanylmethyl)-5-fluoro-3H-quinazolin-4-one;ethane is sourced from PubChem (CID 170749062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).