(6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline

C30H28ClFN6O4 — CID 66670123

IUPAC(6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(=O)O[C@@H](C)C1.c1ccc2ncncc2c1
InChIInChI=1S/C22H22ClFN4O4.C8H6N2/c1-13-10-28(11-21(29)32-13)5-6-31-20-8-15-18(9-19(20)30-2)25-12-26-22(15)27-14-3-4-17(24)16(23)7-14;1-2-4-8-7(3-1)5-9-6-10-8/h3-4,7-9,12-13H,5-6,10-11H2,1-2H3,(H,25,26,27);1-6H/t13-;/m0./s1
InChIKeyRMZDGXYZPJTERE-ZOWNYOTGSA-N
MW591.04 g/mol
LogP5.43
Rot. Bonds7

About (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline

(6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline (PubChem CID 66670123) has the molecular formula C30H28ClFN6O4 and a molecular weight of 591.04 g/mol. Its IUPAC name is (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline.

Molecular Properties

Compound Name(6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline
PubChem CID66670123
Molecular FormulaC30H28ClFN6O4
Molecular Weight591.04 g/mol
Exact Mass590.18
IUPAC Name(6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(=O)O[C@@H](C)C1.c1ccc2ncncc2c1
InChIInChI=1S/C22H22ClFN4O4.C8H6N2/c1-13-10-28(11-21(29)32-13)5-6-31-20-8-15-18(9-19(20)30-2)25-12-26-22(15)27-14-3-4-17(24)16(23)7-14;1-2-4-8-7(3-1)5-9-6-10-8/h3-4,7-9,12-13H,5-6,10-11H2,1-2H3,(H,25,26,27);1-6H/t13-;/m0./s1
InChIKeyRMZDGXYZPJTERE-ZOWNYOTGSA-N
XLogP5.43
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.04
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline 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-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;quinazoline
CID 159535802
4-[4-[4-(3-chloro-4-fluoroanilino)-7-cyclopentyloxyquinazolin-6-yl]oxybutyl]-6-methylmorpholin-2-one
CID 18762739
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethoxy]quinazolin-4-amine
CID 90294712
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[(2R)-2-methyl-6-oxomorpholin-4-yl]propoxy]quinazolin-6-yl]prop-2-enamide
CID 10186028
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]morpholin-2-one
CID 118714999
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-methyl-6-oxomorpholin-4-yl)but-2-enamide
CID 70039591
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(3-methoxypyrrolidin-1-yl)propoxy]quinazolin-4-amine
CID 25132295
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-propoxyquinazolin-4-amine
CID 59772897
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
CID 19077516
4-[2-[4-(3-chloro-4-fluoroanilino)-6-cyclobutyloxyquinazolin-7-yl]oxyethyl]-6,6-dimethylmorpholin-2-one
CID 18762834
4-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-1,4-oxazepan-7-one
CID 123993627
2-[3-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]-5-oxa-2-azaspiro[3.4]octan-6-one
CID 71616751

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline?
The IUPAC name of (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline (CID 66670123) is (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline.
What is the SMILES notation for (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline?
The canonical SMILES for (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC(=O)O[C@@H](C)C1.c1ccc2ncncc2c1.
What is the InChIKey of (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline?
The InChIKey is RMZDGXYZPJTERE-ZOWNYOTGSA-N. The full InChI is InChI=1S/C22H22ClFN4O4.C8H6N2/c1-13-10-28(11-21(29)32-13)5-6-31-20-8-15-18(9-19(20)30-2)25-12-26-22(15)27-14-3-4-17(24)16(23)7-14;1-2-4-8-7(3-1)5-9-6-10-8/h3-4,7-9,12-13H,5-6,10-11H2,1-2H3,(H,25,26,27);1-6H/t13-;/m0./s1.
What are the key properties of (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline?
(6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline has a molecular weight of 591.04 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxyethyl]-6-methylmorpholin-2-one;quinazoline is sourced from PubChem (CID 66670123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).