(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one

C29H29ClFN5O3 — CID 149312930

IUPAC(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C(F)=C\CN(C)C
InChIInChI=1S/C29H29ClFN5O3/c1-4-38-28-16-25-22(13-19(28)14-26(37)24(31)10-12-36(2)3)29(34-18-33-25)35-20-8-9-27(23(30)15-20)39-17-21-7-5-6-11-32-21/h5-11,13,15-16,18H,4,12,14,17H2,1-3H3,(H,33,34,35)/b24-10+
InChIKeyXYYQBYQWZZIIHW-YSURURNPSA-N
MW550.03 g/mol
LogP5.93
Rot. Bonds12

About (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one

(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one (PubChem CID 149312930) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one.

Molecular Properties

Compound Name(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
PubChem CID149312930
Molecular FormulaC29H29ClFN5O3
Molecular Weight550.03 g/mol
Exact Mass549.19
IUPAC Name(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C(F)=C\CN(C)C
InChIInChI=1S/C29H29ClFN5O3/c1-4-38-28-16-25-22(13-19(28)14-26(37)24(31)10-12-36(2)3)29(34-18-33-25)35-20-8-9-27(23(30)15-20)39-17-21-7-5-6-11-32-21/h5-11,13,15-16,18H,4,12,14,17H2,1-3H3,(H,33,34,35)/b24-10+
InChIKeyXYYQBYQWZZIIHW-YSURURNPSA-N
XLogP5.93
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.03
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(R)-N-(3-chloro-4-(pyrazin-2-ylmethoxy)phenyl)-5-(1-(dimethylamino)propan-2-yloxy)quinazolin-4-amine
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(Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
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(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
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4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
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CID 11454712
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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one?
The IUPAC name of (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one (CID 149312930) is (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one.
What is the SMILES notation for (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one?
The canonical SMILES for (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one is CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)/C(F)=C\CN(C)C.
What is the InChIKey of (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one?
The InChIKey is XYYQBYQWZZIIHW-YSURURNPSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c1-4-38-28-16-25-22(13-19(28)14-26(37)24(31)10-12-36(2)3)29(34-18-33-25)35-20-8-9-27(23(30)15-20)39-17-21-7-5-6-11-32-21/h5-11,13,15-16,18H,4,12,14,17H2,1-3H3,(H,33,34,35)/b24-10+.
What are the key properties of (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one?
(E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one has a molecular weight of 550.03 g/mol, XLogP of 5.93, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one is sourced from PubChem (CID 149312930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).