bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate

C54H68Cl2F2N10O11 — CID 53353656

IUPACbis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(N(C)C(=O)N2CCOCC2)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(N(C)C(=O)N2CCOCC2)CC1.O.O.O
InChIInChI=1S/2C27H31ClFN5O4.3H2O/c2*1-33(27(35)34-9-11-37-12-10-34)18-4-6-19(7-5-18)38-25-14-20-23(15-24(25)36-2)30-16-31-26(20)32-17-3-8-22(29)21(28)13-17;;;/h2*3,8,13-16,18-19H,4-7,9-12H2,1-2H3,(H,30,31,32);3*1H2
InChIKeyHCZLZKIVNBGRGU-UHFFFAOYSA-N
MW1142.10 g/mol
LogP8.02
Rot. Bonds12

About bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate

bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate (PubChem CID 53353656) has the molecular formula C54H68Cl2F2N10O11 and a molecular weight of 1142.10 g/mol. Its IUPAC name is bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate.

Molecular Properties

Compound Namebis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
PubChem CID53353656
Molecular FormulaC54H68Cl2F2N10O11
Molecular Weight1142.10 g/mol
Exact Mass1140.44
IUPAC Namebis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(N(C)C(=O)N2CCOCC2)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(N(C)C(=O)N2CCOCC2)CC1.O.O.O
InChIInChI=1S/2C27H31ClFN5O4.3H2O/c2*1-33(27(35)34-9-11-37-12-10-34)18-4-6-19(7-5-18)38-25-14-20-23(15-24(25)36-2)30-16-31-26(20)32-17-3-8-22(29)21(28)13-17;;;/h2*3,8,13-16,18-19H,4-7,9-12H2,1-2H3,(H,30,31,32);3*1H2
InChIKeyHCZLZKIVNBGRGU-UHFFFAOYSA-N
XLogP8.02
TPSA272.60 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.10
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]oxymethoxy]cyclohexyl]-N-methylmorpholine-4-carboxamide
CID 69328781
[4-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-yl]-morpholin-4-ylmethanone
CID 11330434
bis(1,2,4-triazol-1-yl)methanone;N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methyl-1,2,4-triazole-1-carboxamide;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[4-(methylamino)cyclohexyl]oxyquinazolin-4-amine;dihydrobromide
CID 160980916
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-methylpiperidine-1-carboxamide
CID 20819693
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 10216011
4-[2-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethyl]morpholin-3-one
CID 20819686
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-hydroxybutan-1-one
CID 58294920
(4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,2-trimethylpyrrolidine-1-carboxamide
CID 91291086
1-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-3-methylimidazolidin-2-one
CID 20819661
(2S,4S)-4-[4-(3-chloro-4-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-N,N,1-trimethylpyrrolidine-2-carboxamide
CID 11213636
N-(3-chloro-4-fluorophenyl)-7-(oxolan-3-yloxy)-6-[(3S)-oxolan-3-yl]oxyquinazolin-4-amine
CID 143534857
6-(4-anilinocyclohexyl)oxy-N-(3-chloro-4-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 69204918

Frequently Asked Questions

What is the IUPAC name of bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate?
The IUPAC name of bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate (CID 53353656) is bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate.
What is the SMILES notation for bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate?
The canonical SMILES for bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(N(C)C(=O)N2CCOCC2)CC1.COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC1CCC(N(C)C(=O)N2CCOCC2)CC1.O.O.O.
What is the InChIKey of bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate?
The InChIKey is HCZLZKIVNBGRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H31ClFN5O4.3H2O/c2*1-33(27(35)34-9-11-37-12-10-34)18-4-6-19(7-5-18)38-25-14-20-23(15-24(25)36-2)30-16-31-26(20)32-17-3-8-22(29)21(28)13-17;;;/h2*3,8,13-16,18-19H,4-7,9-12H2,1-2H3,(H,30,31,32);3*1H2.
What are the key properties of bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate?
bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate has a molecular weight of 1142.10 g/mol, XLogP of 8.02, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-N-methylmorpholine-4-carboxamide);trihydrate is sourced from PubChem (CID 53353656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).