3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide

C29H30ClFN6O5S — CID 69463237

IUPAC3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide
SMILESCS(=O)(=O)CCNCC(=O)NC(CC(N)=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C29H30ClFN6O5S/c1-43(40,41)10-9-33-15-28(39)37-25(14-27(32)38)19-5-7-24-22(12-19)29(35-17-34-24)36-21-6-8-26(23(30)13-21)42-16-18-3-2-4-20(31)11-18/h2-8,11-13,17,25,33H,9-10,14-16H2,1H3,(H2,32,38)(H,37,39)(H,34,35,36)
InChIKeyBXMCEOYBNXXMCP-UHFFFAOYSA-N
MW629.11 g/mol
LogP3.41
Rot. Bonds14

About 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide

3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide (PubChem CID 69463237) has the molecular formula C29H30ClFN6O5S and a molecular weight of 629.11 g/mol. Its IUPAC name is 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide.

Molecular Properties

Compound Name3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide
PubChem CID69463237
Molecular FormulaC29H30ClFN6O5S
Molecular Weight629.11 g/mol
Exact Mass628.17
IUPAC Name3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide
SMILESCS(=O)(=O)CCNCC(=O)NC(CC(N)=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
InChIInChI=1S/C29H30ClFN6O5S/c1-43(40,41)10-9-33-15-28(39)37-25(14-27(32)38)19-5-7-24-22(12-19)29(35-17-34-24)36-21-6-8-26(23(30)13-21)42-16-18-3-2-4-20(31)11-18/h2-8,11-13,17,25,33H,9-10,14-16H2,1H3,(H2,32,38)(H,37,39)(H,34,35,36)
InChIKeyBXMCEOYBNXXMCP-UHFFFAOYSA-N
XLogP3.41
TPSA165.40 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.11
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71584952
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]-1H-pyrrol-2-yl]quinazolin-4-amine
CID 25176913
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 54027393
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 71662570
benzenesulfonic acid;N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CID 71300928
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;2-hydroxybenzoic acid
CID 67433728
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;bis(1-methyl-4-methylsulfonylbenzene);hydrate
CID 66545304
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
methyl 5-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-4-[(2-methoxyacetyl)amino]-5-oxopentanoate
CID 11570783
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[(1,1-dideuterio-2-methylsulfonylethyl)amino]methyl]furan-2-yl]quinazolin-4-amine
CID 52913610
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[1-(2-methylsulfonylethylamino)propyl]-1,3-thiazol-4-yl]pyrido[3,4-d]pyrimidin-4-amine
CID 22018195

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide?
The IUPAC name of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide (CID 69463237) is 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide.
What is the SMILES notation for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide?
The canonical SMILES for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide is CS(=O)(=O)CCNCC(=O)NC(CC(N)=O)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.
What is the InChIKey of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide?
The InChIKey is BXMCEOYBNXXMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN6O5S/c1-43(40,41)10-9-33-15-28(39)37-25(14-27(32)38)19-5-7-24-22(12-19)29(35-17-34-24)36-21-6-8-26(23(30)13-21)42-16-18-3-2-4-20(31)11-18/h2-8,11-13,17,25,33H,9-10,14-16H2,1H3,(H2,32,38)(H,37,39)(H,34,35,36).
What are the key properties of 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide?
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide has a molecular weight of 629.11 g/mol, XLogP of 3.41, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]-3-[[2-(2-methylsulfonylethylamino)acetyl]amino]propanamide is sourced from PubChem (CID 69463237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).