2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid

C25H25ClFN5O5 — CID 159257725

IUPAC2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C25H25ClFN5O5/c1-2-37-22-12-20-17(24(29-14-28-20)30-16-3-4-19(27)18(26)11-16)9-15(22)10-21(33)25(36)32-7-5-31(6-8-32)13-23(34)35/h3-4,9,11-12,14H,2,5-8,10,13H2,1H3,(H,34,35)(H,28,29,30)
InChIKeyKWCOYJGVLDMGHJ-UHFFFAOYSA-N
MW529.96 g/mol
LogP2.90
Rot. Bonds9

About 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid

2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid (PubChem CID 159257725) has the molecular formula C25H25ClFN5O5 and a molecular weight of 529.96 g/mol. Its IUPAC name is 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid
PubChem CID159257725
Molecular FormulaC25H25ClFN5O5
Molecular Weight529.96 g/mol
Exact Mass529.15
IUPAC Name2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)C(=O)N1CCN(CC(=O)O)CC1
InChIInChI=1S/C25H25ClFN5O5/c1-2-37-22-12-20-17(24(29-14-28-20)30-16-3-4-19(27)18(26)11-16)9-15(22)10-21(33)25(36)32-7-5-31(6-8-32)13-23(34)35/h3-4,9,11-12,14H,2,5-8,10,13H2,1H3,(H,34,35)(H,28,29,30)
InChIKeyKWCOYJGVLDMGHJ-UHFFFAOYSA-N
XLogP2.90
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.96
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropyl]amino]-2-oxoethyl]sulfanylacetic acid
CID 158458918
(E)-5-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]-1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-fluoropent-3-en-2-one
CID 161091770
1-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159362199
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
CID 161273586
ethyl 2-[4-[(E)-4-[[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]amino]-4-oxobut-2-enoyl]piperazin-1-yl]acetate
CID 22270114
methyl 2-[4-[1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]acetate
CID 70205822
1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]-3-diethoxyphosphorylpropan-2-one
CID 159161370
(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]hex-3-en-2-one
CID 157375772
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[3-ethyl-3-(4-methylpiperazin-1-yl)pent-1-ynyl]quinazolin-4-amine
CID 58998362
(Z)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one;(E)-1-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
CID 158629687
[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl] 2-pyridin-2-ylsulfanylacetate
CID 155542371
N-(3-chloro-4-fluorophenyl)-7-ethoxy-6-[2-[4-(2-methoxyethyl)piperazin-1-yl]propan-2-yl]quinazolin-4-amine
CID 71158359

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid (CID 159257725) is 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CC(=O)C(=O)N1CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid?
The InChIKey is KWCOYJGVLDMGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O5/c1-2-37-22-12-20-17(24(29-14-28-20)30-16-3-4-19(27)18(26)11-16)9-15(22)10-21(33)25(36)32-7-5-31(6-8-32)13-23(34)35/h3-4,9,11-12,14H,2,5-8,10,13H2,1H3,(H,34,35)(H,28,29,30).
What are the key properties of 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid?
2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid has a molecular weight of 529.96 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-2-oxopropanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 159257725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).