2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane

C21H22ClF4N5O3S — CID 144956191

IUPAC2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane
SMILESCOc1c(N)cc2ncnc(Nc3ccc(F)cc3OCC(=O)NCC(F)(F)F)c2c1Cl.CSC
InChIInChI=1S/C19H16ClF4N5O3.C2H6S/c1-31-17-10(25)5-12-15(16(17)20)18(28-8-27-12)29-11-3-2-9(21)4-13(11)32-6-14(30)26-7-19(22,23)24;1-3-2/h2-5,8H,6-7,25H2,1H3,(H,26,30)(H,27,28,29);1-2H3
InChIKeyATKSZGHAYYPHGO-UHFFFAOYSA-N
MW535.95 g/mol
LogP4.79
Rot. Bonds7

About 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane

2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane (PubChem CID 144956191) has the molecular formula C21H22ClF4N5O3S and a molecular weight of 535.95 g/mol. Its IUPAC name is 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane.

Molecular Properties

Compound Name2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane
PubChem CID144956191
Molecular FormulaC21H22ClF4N5O3S
Molecular Weight535.95 g/mol
Exact Mass535.11
IUPAC Name2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane
SMILESCOc1c(N)cc2ncnc(Nc3ccc(F)cc3OCC(=O)NCC(F)(F)F)c2c1Cl.CSC
InChIInChI=1S/C19H16ClF4N5O3.C2H6S/c1-31-17-10(25)5-12-15(16(17)20)18(28-8-27-12)29-11-3-2-9(21)4-13(11)32-6-14(30)26-7-19(22,23)24;1-3-2/h2-5,8H,6-7,25H2,1H3,(H,26,30)(H,27,28,29);1-2H3
InChIKeyATKSZGHAYYPHGO-UHFFFAOYSA-N
XLogP4.79
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.95
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane 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

2-[2-[(7-amino-6-methoxy-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]acetamide
CID 139397318
2-[2-[[7-[(3-amino-1-oxothiolan-1-ylidene)amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 144764632
2-[2-[(7-amino-5-methylquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(1,1,1,3,3,3-hexafluoropropan-2-yl)acetamide
CID 144764652
2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)propanamide
CID 123694247
2-[5-fluoro-2-[(5-methyl-7-thionitrosoquinazolin-4-yl)amino]phenoxy]-N-prop-2-ynylacetamide
CID 144764636
2-[2-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-methylquinazolin-4-yl]amino]-5-fluorophenoxy]-N-ethylacetamide
CID 144764726
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 78935841
4-N-[2-[[(3aR,6aR)-3-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-4-fluorophenyl]-6-methoxy-5-methylquinazoline-4,7-diamine
CID 144956164
N-(2,2-difluoroethyl)-2-[5-fluoro-2-[[5-fluoro-7-[(1-oxothietan-1-ylidene)amino]quinazolin-4-yl]amino]phenoxy]acetamide
CID 134269553
(2R)-2-[2-[(7-bromo-5-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2-difluoropropyl)propanamide
CID 163867053
2-(2-amino-4-chlorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 54962260
2-(5-amino-2-methoxyphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 61492512

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane?
The IUPAC name of 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane (CID 144956191) is 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane.
What is the SMILES notation for 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane?
The canonical SMILES for 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane is COc1c(N)cc2ncnc(Nc3ccc(F)cc3OCC(=O)NCC(F)(F)F)c2c1Cl.CSC.
What is the InChIKey of 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane?
The InChIKey is ATKSZGHAYYPHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N5O3.C2H6S/c1-31-17-10(25)5-12-15(16(17)20)18(28-8-27-12)29-11-3-2-9(21)4-13(11)32-6-14(30)26-7-19(22,23)24;1-3-2/h2-5,8H,6-7,25H2,1H3,(H,26,30)(H,27,28,29);1-2H3.
What are the key properties of 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane?
2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane has a molecular weight of 535.95 g/mol, XLogP of 4.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-amino-5-chloro-6-methoxyquinazolin-4-yl)amino]-5-fluorophenoxy]-N-(2,2,2-trifluoroethyl)acetamide;methylsulfanylmethane is sourced from PubChem (CID 144956191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).