1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one

C32H33ClFN5O3 — CID 147148096

IUPAC1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)C(F)=CCN1CCCCC1
InChIInChI=1S/C32H33ClFN5O3/c1-2-41-31-19-28-25(16-22(31)17-29(40)27(34)11-15-39-13-6-3-7-14-39)32(37-21-36-28)38-23-9-10-30(26(33)18-23)42-20-24-8-4-5-12-35-24/h4-5,8-12,16,18-19,21H,2-3,6-7,13-15,17,20H2,1H3,(H,36,37,38)
InChIKeyBTLNEYGXKUHKBQ-UHFFFAOYSA-N
MW590.10 g/mol
LogP6.85
Rot. Bonds12

About 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one

1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one (PubChem CID 147148096) has the molecular formula C32H33ClFN5O3 and a molecular weight of 590.10 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one.

Molecular Properties

Compound Name1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
PubChem CID147148096
Molecular FormulaC32H33ClFN5O3
Molecular Weight590.10 g/mol
Exact Mass589.23
IUPAC Name1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one
SMILESCCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)C(F)=CCN1CCCCC1
InChIInChI=1S/C32H33ClFN5O3/c1-2-41-31-19-28-25(16-22(31)17-29(40)27(34)11-15-39-13-6-3-7-14-39)32(37-21-36-28)38-23-9-10-30(26(33)18-23)42-20-24-8-4-5-12-35-24/h4-5,8-12,16,18-19,21H,2-3,6-7,13-15,17,20H2,1H3,(H,36,37,38)
InChIKeyBTLNEYGXKUHKBQ-UHFFFAOYSA-N
XLogP6.85
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 56.85
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

Tuxobertinib
CID 154824631
(2R)-2-[(4-{[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}quinazolin-5-yl)oxy]-N,N-dimethylpropanamide
CID 11569158
(R)-N-(3-chloro-4-(pyrazin-2-ylmethoxy)phenyl)-5-(1-(dimethylamino)propan-2-yloxy)quinazolin-4-amine
CID 11751635
(Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71513822
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71513823
[3-Chloro-4-(3-fluoro-benzyloxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10152238
[3-Chloro-4-(pyrazin-2-ylmethoxy)-phenyl]-[5-(1-methyl-piperidin-4-yloxy)-quinazolin-4-yl]-amine
CID 10162630
4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
N-(2-(4-(3-chloro-4-(pyridin-2-ylmethoxy)phenylamino)quinazolin-5-yloxy)ethyl)-2-hydroxy-N-methylacetamide
CID 11454712
2-[(4-{[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}quinazolin-5-yl)oxy]acetamide
CID 11503005
2-[(4-{[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}quinazolin-5-yl)oxy]-N-(2-hydroxyethyl)-N-methylacetamide
CID 11533311
N-[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(2-morpholin-4-yl-2-oxoethoxy)quinazolin-4-amine
CID 11547919

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one?
The IUPAC name of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one (CID 147148096) is 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one.
What is the SMILES notation for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one?
The canonical SMILES for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one is CCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)C(F)=CCN1CCCCC1.
What is the InChIKey of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one?
The InChIKey is BTLNEYGXKUHKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O3/c1-2-41-31-19-28-25(16-22(31)17-29(40)27(34)11-15-39-13-6-3-7-14-39)32(37-21-36-28)38-23-9-10-30(26(33)18-23)42-20-24-8-4-5-12-35-24/h4-5,8-12,16,18-19,21H,2-3,6-7,13-15,17,20H2,1H3,(H,36,37,38).
What are the key properties of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one?
1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one has a molecular weight of 590.10 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-3-fluoro-5-piperidin-1-ylpent-3-en-2-one is sourced from PubChem (CID 147148096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).