ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate

C29H28FN5O4 — CID 141400565

IUPACethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cc1OC
InChIInChI=1S/C29H28FN5O4/c1-3-38-28(36)8-5-11-39-27-14-23-24(15-26(27)37-2)31-18-32-29(23)34-22-9-10-25-20(13-22)16-33-35(25)17-19-6-4-7-21(30)12-19/h4,6-7,9-10,12-16,18H,3,5,8,11,17H2,1-2H3,(H,31,32,34)
InChIKeyUMFJCJXPTKMQAM-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.64
Rot. Bonds11

About ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate

ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate (PubChem CID 141400565) has the molecular formula C29H28FN5O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate.

Molecular Properties

Compound Nameethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
PubChem CID141400565
Molecular FormulaC29H28FN5O4
Molecular Weight529.57 g/mol
Exact Mass529.21
IUPAC Nameethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate
SMILESCCOC(=O)CCCOc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cc1OC
InChIInChI=1S/C29H28FN5O4/c1-3-38-28(36)8-5-11-39-27-14-23-24(15-26(27)37-2)31-18-32-29(23)34-22-9-10-25-20(13-22)16-33-35(25)17-19-6-4-7-21(30)12-19/h4,6-7,9-10,12-16,18H,3,5,8,11,17H2,1-2H3,(H,31,32,34)
InChIKeyUMFJCJXPTKMQAM-UHFFFAOYSA-N
XLogP5.64
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate with MolForge

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Related Compounds

7-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxyheptanoic acid
CID 141400532
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
N-(1-benzylindazol-5-yl)-6-methoxy-7-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]quinazolin-4-amine
CID 67565553
ethyl (E)-3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methylpyrimidin-5-yl]prop-2-enoate
CID 141400528
(E)-N-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrido[3,4-d]pyrimidin-6-yl]pent-2-enamide
CID 118296539
ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 68672933
ethyl 3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]pyrimidin-5-yl]prop-2-enoate
CID 141400601
4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-6-methoxypyrimidine-5-carbaldehyde
CID 141400530
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
tert-butyl N-[3-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]quinazolin-6-yl]prop-2-enyl]carbamate
CID 66623664
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-[4-(2-methylsulfonylethylamino)butoxy]quinazolin-4-amine
CID 5329493

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate?
The IUPAC name of ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate (CID 141400565) is ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate.
What is the SMILES notation for ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate?
The canonical SMILES for ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate is CCOC(=O)CCCOc1cc2c(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)ncnc2cc1OC.
What is the InChIKey of ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate?
The InChIKey is UMFJCJXPTKMQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O4/c1-3-38-28(36)8-5-11-39-27-14-23-24(15-26(27)37-2)31-18-32-29(23)34-22-9-10-25-20(13-22)16-33-35(25)17-19-6-4-7-21(30)12-19/h4,6-7,9-10,12-16,18H,3,5,8,11,17H2,1-2H3,(H,31,32,34).
What are the key properties of ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate?
ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate has a molecular weight of 529.57 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[1-[(3-fluorophenyl)methyl]indazol-5-yl]amino]-7-methoxyquinazolin-6-yl]oxybutanoate is sourced from PubChem (CID 141400565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).