4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide

C26H27ClFN5O2 — CID 123285497

IUPAC4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CC2(CCC2)C1
InChIInChI=1S/C26H27ClFN5O2/c1-2-35-23-13-21-18(25(30-16-29-21)31-17-6-7-20(28)19(27)11-17)12-22(23)32-24(34)5-3-10-33-14-26(15-33)8-4-9-26/h3,5-7,11-13,16H,2,4,8-10,14-15H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyKLKUGUJTGPYKQJ-UHFFFAOYSA-N
MW495.99 g/mol
LogP5.55
Rot. Bonds8

About 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide

4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide (PubChem CID 123285497) has the molecular formula C26H27ClFN5O2 and a molecular weight of 495.99 g/mol. Its IUPAC name is 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide
PubChem CID123285497
Molecular FormulaC26H27ClFN5O2
Molecular Weight495.99 g/mol
Exact Mass495.18
IUPAC Name4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide
SMILESCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CC2(CCC2)C1
InChIInChI=1S/C26H27ClFN5O2/c1-2-35-23-13-21-18(25(30-16-29-21)31-17-6-7-20(28)19(27)11-17)12-22(23)32-24(34)5-3-10-33-14-26(15-33)8-4-9-26/h3,5-7,11-13,16H,2,4,8-10,14-15H2,1H3,(H,32,34)(H,29,30,31)
InChIKeyKLKUGUJTGPYKQJ-UHFFFAOYSA-N
XLogP5.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.99
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-azaspiro[3.4]octan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]but-2-enamide
CID 123406999
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
CID 123739301
(E)-4-(2-azaspiro[3.5]nonan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-[(6-methyl-6-azaspiro[2.5]octan-2-yl)methoxy]quinazolin-6-yl]but-2-enamide
CID 90207258
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(2-oxa-9-azaspiro[4.5]decan-9-yl)but-2-enamide
CID 78160576
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide
CID 123295942
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)but-2-enamide
CID 58085949
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(cyclopropylamino)but-2-enamide
CID 122191948
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide
CID 54178033
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-4-(dipropylamino)but-2-enamide;ethane
CID 142934033

Frequently Asked Questions

What is the IUPAC name of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide?
The IUPAC name of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide (CID 123285497) is 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide.
What is the SMILES notation for 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide?
The canonical SMILES for 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CC2(CCC2)C1.
What is the InChIKey of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide?
The InChIKey is KLKUGUJTGPYKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O2/c1-2-35-23-13-21-18(25(30-16-29-21)31-17-6-7-20(28)19(27)11-17)12-22(23)32-24(34)5-3-10-33-14-26(15-33)8-4-9-26/h3,5-7,11-13,16H,2,4,8-10,14-15H2,1H3,(H,32,34)(H,29,30,31).
What are the key properties of 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide?
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide has a molecular weight of 495.99 g/mol, XLogP of 5.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 123285497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).