4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide

C25H27ClFN5O2 — CID 66584216

IUPAC4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCCC1
InChIInChI=1S/C25H27ClFN5O2/c1-34-23-15-21-18(25(29-16-28-21)30-17-8-9-20(27)19(26)13-17)14-22(23)31-24(33)7-6-12-32-10-4-2-3-5-11-32/h6-9,13-16H,2-5,10-12H2,1H3,(H,31,33)(H,28,29,30)
InChIKeyHNVQCOJZTIBBPB-UHFFFAOYSA-N
MW483.98 g/mol
LogP5.55
Rot. Bonds7

About 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide

4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide (PubChem CID 66584216) has the molecular formula C25H27ClFN5O2 and a molecular weight of 483.98 g/mol. Its IUPAC name is 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide.

Molecular Properties

Compound Name4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
PubChem CID66584216
Molecular FormulaC25H27ClFN5O2
Molecular Weight483.98 g/mol
Exact Mass483.18
IUPAC Name4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCCC1
InChIInChI=1S/C25H27ClFN5O2/c1-34-23-15-21-18(25(29-16-28-21)30-17-8-9-20(27)19(26)13-17)14-22(23)31-24(33)7-6-12-32-10-4-2-3-5-11-32/h6-9,13-16H,2-5,10-12H2,1H3,(H,31,33)(H,28,29,30)
InChIKeyHNVQCOJZTIBBPB-UHFFFAOYSA-N
XLogP5.55
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.98
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 66584282
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11504795
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 78160684
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide
CID 123295942
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]-2-fluoro-4-pyrrolidin-1-ylbut-2-enamide
CID 71244665
4-(7-azabicyclo[4.2.0]octan-7-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 123386424
(E)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 126510532
4-amino-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 141288413
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(6-methyl-2-azabicyclo[4.1.0]heptan-2-yl)but-2-enamide
CID 123365106

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The IUPAC name of 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide (CID 66584216) is 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide.
What is the SMILES notation for 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The canonical SMILES for 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCCC1.
What is the InChIKey of 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
The InChIKey is HNVQCOJZTIBBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O2/c1-34-23-15-21-18(25(29-16-28-21)30-17-8-9-20(27)19(26)13-17)14-22(23)31-24(33)7-6-12-32-10-4-2-3-5-11-32/h6-9,13-16H,2-5,10-12H2,1H3,(H,31,33)(H,28,29,30).
What are the key properties of 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide?
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide has a molecular weight of 483.98 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide is sourced from PubChem (CID 66584216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).