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

C28H27ClFN5O3 — CID 148994168

IUPAC1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)C(F)=CCN(C)C
InChIInChI=1S/C28H27ClFN5O3/c1-35(2)11-9-23(30)25(36)13-18-12-21-24(15-27(18)37-3)32-17-33-28(21)34-19-7-8-26(22(29)14-19)38-16-20-6-4-5-10-31-20/h4-10,12,14-15,17H,11,13,16H2,1-3H3,(H,32,33,34)
InChIKeyPYGWCTBKFUFPAN-UHFFFAOYSA-N
MW536.01 g/mol
LogP5.54
Rot. Bonds11

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

1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one (PubChem CID 148994168) has the molecular formula C28H27ClFN5O3 and a molecular weight of 536.01 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one.

Molecular Properties

Compound Name1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
PubChem CID148994168
Molecular FormulaC28H27ClFN5O3
Molecular Weight536.01 g/mol
Exact Mass535.18
IUPAC Name1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one
SMILESCOc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)C(F)=CCN(C)C
InChIInChI=1S/C28H27ClFN5O3/c1-35(2)11-9-23(30)25(36)13-18-12-21-24(15-27(18)37-3)32-17-33-28(21)34-19-7-8-26(22(29)14-19)38-16-20-6-4-5-10-31-20/h4-10,12,14-15,17H,11,13,16H2,1-3H3,(H,32,33,34)
InChIKeyPYGWCTBKFUFPAN-UHFFFAOYSA-N
XLogP5.54
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 55.54
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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(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
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4-(3-Chloro-4-(2-pyridylmethoxy)anilino)-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10288761
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one?
The IUPAC name of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one (CID 148994168) is 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one.
What is the SMILES notation for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one?
The canonical SMILES for 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one is COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1CC(=O)C(F)=CCN(C)C.
What is the InChIKey of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one?
The InChIKey is PYGWCTBKFUFPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN5O3/c1-35(2)11-9-23(30)25(36)13-18-12-21-24(15-27(18)37-3)32-17-33-28(21)34-19-7-8-26(22(29)14-19)38-16-20-6-4-5-10-31-20/h4-10,12,14-15,17H,11,13,16H2,1-3H3,(H,32,33,34).
What are the key properties of 1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one?
1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one has a molecular weight of 536.01 g/mol, XLogP of 5.54, 11 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-methoxyquinazolin-6-yl]-5-(dimethylamino)-3-fluoropent-3-en-2-one is sourced from PubChem (CID 148994168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).